diff --git a/mathmech/mathmech/resources/translations/eng.ts b/mathmech/mathmech/resources/translations/eng.ts index 49eef1c..dfe3e23 100644 --- a/mathmech/mathmech/resources/translations/eng.ts +++ b/mathmech/mathmech/resources/translations/eng.ts @@ -4,12 +4,12 @@ AboutWindow - + About About - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -38,12 +38,12 @@ p, li { white-space: pre-wrap; } <p align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Graphical user interface for &quot;mathmech&quot; program pack.</p></body></html> - + Close window Close window - + Close Close @@ -71,84 +71,84 @@ p, li { white-space: pre-wrap; } Agglomerate files (*.agl);;All files (*.*) - - + + Agglomerate Agglomerate - + Input file Input file - + Path to input file Path to input file - - + + Browse Browse - + Read selected file Read selected file - + Select Select - + File name File name - + List of agglomerates List of agglomerates - + Output file Output file - + Path to output file Path to output file - + Clear window Clear window - + Clear Clear - + Create file Create file - + Create Create - + Close window Close window - + Close Close @@ -195,90 +195,90 @@ p, li { white-space: pre-wrap; } PDB files (*.pdb);;All files (*.*) - + agl_all agl_all - + Work directory Work directory - + Path to work directory Path to work directory - - - + + + Browse Browse - + Input file Input file - + Path to input file Path to input file - - + + Mask of output files Mask of output files - + File File - + Number of file. '0' is all files Number of file. '0' is all files - + Number of molecules Number of molecules - + Number of molecules in agglomerates. '0' is all agglomerates Number of molecules in agglomerates. '0' is all agglomerates - + Clear window Clear window - + Clear Clear - + Start analysis Start analysis - + Start Start - + Close window Close window - + Close Close @@ -299,127 +299,127 @@ p, li { white-space: pre-wrap; } - + Add new molecule Add new molecule - + Atom types Atom types - + Output file Output file - + Path to output file Path to output file - + Browse Browse - + Molecule Molecule - + 1 1 - + Number of molecule Number of molecule - + Number of molecules Number of molecules - + Number of selected molecules Number of selected molecules - + Char atom type Char atom type - + Character atop type Character atop type - + Int atom type Int atom type - + Numerical atom type Numerical atom type - + Add atom Add atom - + Add Add - + Added atoms Added atoms - + Remove selected atom Remove selected atom - + Remove Remove - + Clear window Clear window - + Clear Clear - + Create file Create file - + Create Create - + Close window Close window - + Close Close @@ -497,17 +497,17 @@ p, li { white-space: pre-wrap; } Unknown error - + Error Error - + Error text Error text - + Ok Ok @@ -515,12 +515,12 @@ p, li { white-space: pre-wrap; } HelpWindow - + Help Help - + Help about trj Help about trj @@ -585,12 +585,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + trj trj - + Help about statgen Help about statgen @@ -655,12 +655,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + statgen statgen - + Help about envir Help about envir @@ -713,12 +713,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + envir envir - + Help about radf Help about radf @@ -779,12 +779,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + radf radf - + Help about agl Help about agl @@ -853,7 +853,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -914,7 +914,6 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -944,7 +943,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the maximum depth for search cycles, the log file and the graph generate if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">For the variation of geometric criteria you need specify the criteria step changes and the number of steps.</li> <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> @@ -975,7 +974,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1024,7 +1023,6 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1052,7 +1050,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set radial criteria. Set angular criteria if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the matrix output, the log file and the graph generate if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> @@ -1081,7 +1079,125 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">statgen</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that analyzes molecular dynamics trajectories using topological analysis.</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_statgen -i MASK -s NUMBER,NUMBER -c X,Y,Z -a FORMAT -r FORMAT -o FILE [ -g NUMBER ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-a FORMAT – numerical atom types. Maximum number of different atom types is 4. Types are comma separated<br />-r FORMAT – criteria, A. This flag can be used multiple times. Different interactions are comma separated. Type interaction, colon character, criterion. For example &quot;0-0:2.4,0-1:3.0&quot; means set 0-0 interaction as &lt;2.4 А and 0-1 interaction as &lt;3.0 A<br />-o FILE – output file<br />-g NUMBER – chech graph isomorphism. NUMBER is a maximum depth for search cycles (&gt;= 3)<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;statgen ::: V.1.1.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), atom types (ATOMS=1,2,3,4), interactions (INTERACTION=format), maximum depth for check cycle number (DEPTH=0, 0 - do not check graph isomorphism). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The enumeration of statistics on individual files.<br />File name (FILE=mask.001), the statistic block for file &quot;STATISTIC ... -----------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000001 <br />Space, agglomerate size (7 characters), space, number of agglomerates of this size in the file (7 characters).<br />The enumeration of agglomerates in the file. Agglomerate title (AGL=2=1.3.4.) (1 – number of molecules in the agglomerate, 1.3.4. – agglomerate class, if verification of isomorphism is specified). The enumeration of molecules in the agglomerate. (0000001=2,3,4,5,) (1 – number of molecule (7 characters), equal sign, the enumeration of connected molecules separated by commas).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The summary statistic block &quot;SUMMARY STATISTIC … ------------------------------------------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000002 000003.00 004.00000 0005.00000<br />Space, agglomerate size (7 characters), space, total number of agglomerates of this size (7 characters), space, average concentration of agglomerates of this size (9 characters, 2 decimal part), space, probability of finding molecules in agglomerates of this size (9 characters, 5 decimal part), space, probability of finding molecules in agglomerates of this size multiplied by the size (10 characters, 5 decimal part).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Summary statistic of agglomerates on classes (if verification of isomorphism is specified). The proportion of linear (LINEAR=0.10000) and cyclic (CYCLE=0.10000) agglomerates, blank line, the proportion of not branched (NOT BRANCHED=0.10000) and branched (BRANCHED=0.10000) agglomerates, blank line, the proportion of found cycles of the specified size (CYCLE_03=0.10000).</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Search for interactions that satisfy the specified criteria.<br />The analysis of all connections and specifying to the two molecules that connected, if the conditions are satisfied at least one of these criteria.<br />Adding molecules to agglomerates according to the obtained connectivity matrix.<br />Print agglomerates to the file, adding the summary statistics.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the summary statistic to the file.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;Agglomeration&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set interactions. Select type of interaction from the drop down list, change its criterion and press &quot;Save&quot;. Press &quot;Add&quot; after ending of edition. After this the interaction will appear in the special window. To remove an interaction you need select the desired interaction in the special window and press &quot;Remove&quot;.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the maximum depth for search cycles, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">For the variation of geometric criteria you need specify the criteria step changes and the number of steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">statgen</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that analyzes molecular dynamics trajectories using topological analysis.</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_statgen -i MASK -s NUMBER,NUMBER -c X,Y,Z -a FORMAT -r FORMAT -o FILE [ -g NUMBER ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-a FORMAT – numerical atom types. Maximum number of different atom types is 4. Types are comma separated<br />-r FORMAT – criteria, A. This flag can be used multiple times. Different interactions are comma separated. Type interaction, colon character, criterion. For example &quot;0-0:2.4,0-1:3.0&quot; means set 0-0 interaction as &lt;2.4 А and 0-1 interaction as &lt;3.0 A<br />-o FILE – output file<br />-g NUMBER – chech graph isomorphism. NUMBER is a maximum depth for search cycles (&gt;= 3)<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;statgen ::: V.1.2.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), atom types (ATOMS=1,2,3,4), interactions (INTERACTION=format), maximum depth for check cycle number (DEPTH=0, 0 - do not check graph isomorphism). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The enumeration of statistics on individual files.<br />File name (FILE=mask.001), the statistic block for file &quot;STATISTIC ... -----------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000001 <br />Space, agglomerate size (7 characters), space, number of agglomerates of this size in the file (7 characters).<br />The enumeration of agglomerates in the file. Agglomerate title (AGL=2=1.3.4.) (1 – number of molecules in the agglomerate, 1.3.4. – agglomerate class, if verification of isomorphism is specified). The enumeration of molecules in the agglomerate. (0000001=2,3,4,5,) (1 – number of molecule (7 characters), equal sign, the enumeration of connected molecules separated by commas).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The summary statistic block &quot;SUMMARY STATISTIC … ------------------------------------------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000002 000003.00 004.00000 0005.00000<br />Space, agglomerate size (7 characters), space, total number of agglomerates of this size (7 characters), space, average concentration of agglomerates of this size (9 characters, 2 decimal part), space, probability of finding molecules in agglomerates of this size (9 characters, 5 decimal part), space, probability of finding molecules in agglomerates of this size multiplied by the size (10 characters, 5 decimal part).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Summary statistic of agglomerates on classes (if verification of isomorphism is specified). The proportion of linear (LINEAR=0.10000) and cyclic (CYCLE=0.10000) agglomerates, blank line, the proportion of not branched (NOT BRANCHED=0.10000) and branched (BRANCHED=0.10000) agglomerates, blank line, the proportion of found cycles of the specified size (CYCLE_03=0.10000).</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Search for interactions that satisfy the specified criteria.<br />The analysis of all connections and specifying to the two molecules that connected, if the conditions are satisfied at least one of these criteria.<br />Adding molecules to agglomerates according to the obtained connectivity matrix.<br />Print agglomerates to the file, adding the summary statistics.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the summary statistic to the file.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;Agglomeration&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set interactions. Select type of interaction from the drop down list, change its criterion and press &quot;Save&quot;. Press &quot;Add&quot; after ending of edition. After this the interaction will appear in the special window. To remove an interaction you need select the desired interaction in the special window and press &quot;Remove&quot;.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the maximum depth for search cycles, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">For the variation of geometric criteria you need specify the criteria step changes and the number of steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> {3C?} {4.0/?} {3.?} {40/?} {1"?} {10p?} {400;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {600;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {4.?} {0-0:2.4,0-1:3.0&?} {0-0 ?} {2.4 ?} {0-1 ?} {3.0 ?} {3)?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1.1.0&?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1)?} {1)?} {1)?} {1)?} {1.0000,2.0000,3.0000)?} {1,2,3,4)?} {0, 0 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {001)?} {2 ?} {0000001 0000001 ?} {7 ?} {7 ?} {2=?} {1.3.4.?} {1 ?} {1.3.4.?} {0000001=?} {2,3,4,5,?} {1 ?} {7 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {2 ?} {0000001 0000002 000003.00 004.00000 0005.00000<?} {7 ?} {7 ?} {9 ?} {2 ?} {9 ?} {5 ?} {10 ?} {5 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0.10000)?} {0.10000)?} {0.10000)?} {0.10000)?} {03=?} {0.10000)?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} + + + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">radf</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that calculates radial distribution function (RDF) or radial-angles distribution function (RADF).</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_radf -i MASK -s NUMBER,NUMBER -c X,Y,Z -at FORMAT -o FILE [ -r NUMBER,NUMBER ] [ -rs NUMBER ] [ -a NUMBER,NUMBER ] [ -as NUMBER ] [ -m ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-at FORMAT – numerical atom types between which the function is calculated. Format is &quot;1-2&quot; or &quot;1,2,3-4,5,6&quot; (automatically enable calculation of radial distribution function between centers of mass)<br />-o FILE – output file<br />-r NUMBER,NUMBER – radial criteria, A. Default is 2.0 and 15.0<br />-rs NUMBER – radius change step, A. Default is 0.2<br />-a NUMBER,NUMBER – angular criteria, deg. Default is 0.0 and 90.0<br />-as NUMBER – angle change step, deg. This option will enable calculation of radial-angles distribution function<br />-as – enable matrix output<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;radf ::: V.1.1.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), matrix output (MATRIX=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), mode (MODE=0) (0 – radial distribution function, 1 – radial distribution function between centers of mass, 2 – radial-angles distribution function), radial criteria (R_MIN=0.100) (R_MAX=0.100) (R_STEP=0.100), angular criteria for radial-angles distribution function (ANG_MIN=0.10) (ANG_MAX=0.10) (ANG_STEP=0.10), atom types (ATOM=1-2) or (ATOM=1,2,3-4,5,6). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The results block «SUMMARY STATISTIC … ------------------------------------------------». Table layout (2 rows) follows after specifying the block if matrix output disables.<br />The table format for radial distribution function (matrix output disables)<br /> 0001.0000 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment volume (10 characters, 4 decimal part), space, number of molecules in this radius (9 characters), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial distribution function (matrix output enables)<br /> 0001.0000 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output disables)<br /> 0001.0000 000005.00 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment angle (9 characters, 2 decimal part), segment volume (10 characters, 4 decimal part), space, number of molecules in this segment (9 characters), space, radial-angles distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output enables). Segment angle (9 characters, 2 decimal part) is shown in the title<br /> 0001.0000 04.000000 ...<br />Space, sphere radius (9 characters, 4 decimal part), space, radial-angles distribution function (9 characters, 6 decimal part) separated by spaces.</li> +<li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">End of the table</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Calculating of the number of pairs of molecules in various relative configurations.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the result to the file.<br />Radial distribution function calculated by:<br />RDF(r) = (1 / norm) * sum(d(r_n-r), n),<br />norm(r) = (4*PI*r^2*dr) * ro * N * N_step,<br />where d(r_n-r) is the delta function, r is a shpere radius, n is a number of molecule, dr is the radius change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.<br />Radial-angles distribution function calculated by:<br />RADF(r, fi) = (1 / norm) * sum(sum(d(r_n-r)*d(fi_n-fi), n), n),<br />norm(r, fi) = (4*PI*r^2*sin(fi)*dr*dfi) * ro * N * N_step,<br />where d(r_n-r) and d(fi_n-fi) are the delta functions, r is a shpere radius, fi is a segment angle, n is a number of molecule, dr is the radius change step, dfi is the angle change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;RADF&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set radial criteria. Set angular criteria if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the matrix output, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">radf</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that calculates radial distribution function (RDF) or radial-angles distribution function (RADF).</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_radf -i MASK -s NUMBER,NUMBER -c X,Y,Z -at FORMAT -o FILE [ -r NUMBER,NUMBER ] [ -rs NUMBER ] [ -a NUMBER,NUMBER ] [ -as NUMBER ] [ -m ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-at FORMAT – numerical atom types between which the function is calculated. Format is &quot;1-2&quot; or &quot;1,2,3-4,5,6&quot; (automatically enable calculation of radial distribution function between centers of mass)<br />-o FILE – output file<br />-r NUMBER,NUMBER – radial criteria, A. Default is 2.0 and 15.0<br />-rs NUMBER – radius change step, A. Default is 0.2<br />-a NUMBER,NUMBER – angular criteria, deg. Default is 0.0 and 90.0<br />-as NUMBER – angle change step, deg. This option will enable calculation of radial-angles distribution function<br />-as – enable matrix output<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;radf ::: V.1.2.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), matrix output (MATRIX=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), mode (MODE=0) (0 – radial distribution function, 1 – radial distribution function between centers of mass, 2 – radial-angles distribution function), radial criteria (R_MIN=0.100) (R_MAX=0.100) (R_STEP=0.100), angular criteria for radial-angles distribution function (ANG_MIN=0.10) (ANG_MAX=0.10) (ANG_STEP=0.10), atom types (ATOM=1-2) or (ATOM=1,2,3-4,5,6). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The results block «SUMMARY STATISTIC … ------------------------------------------------». Table layout (2 rows) follows after specifying the block if matrix output disables.<br />The table format for radial distribution function (matrix output disables)<br /> 0001.0000 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment volume (10 characters, 4 decimal part), space, number of molecules in this radius (9 characters), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial distribution function (matrix output enables)<br /> 0001.0000 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output disables)<br /> 0001.0000 000005.00 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment angle (9 characters, 2 decimal part), segment volume (10 characters, 4 decimal part), space, number of molecules in this segment (9 characters), space, radial-angles distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output enables). Segment angle (9 characters, 2 decimal part) is shown in the title<br /> 0001.0000 04.000000 ...<br />Space, sphere radius (9 characters, 4 decimal part), space, radial-angles distribution function (9 characters, 6 decimal part) separated by spaces.</li> +<li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">End of the table</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Calculating of the number of pairs of molecules in various relative configurations.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the result to the file.<br />Radial distribution function calculated by:<br />RDF(r) = (1 / norm) * sum(d(r_n-r), n),<br />norm(r) = (4*PI*r^2*dr) * ro * N * N_step,<br />where d(r_n-r) is the delta function, r is a shpere radius, n is a number of molecule, dr is the radius change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.<br />Radial-angles distribution function calculated by:<br />RADF(r, fi) = (1 / norm) * sum(sum(d(r_n-r)*d(fi_n-fi), n), n),<br />norm(r, fi) = (4*PI*r^2*sin(fi)*dr*dfi) * ro * N * N_step,<br />where d(r_n-r) and d(fi_n-fi) are the delta functions, r is a shpere radius, fi is a segment angle, n is a number of molecule, dr is the radius change step, dfi is the angle change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;RADF&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set radial criteria. Set angular criteria if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the matrix output, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> {3C?} {4.0/?} {3.?} {40/?} {1"?} {10p?} {400;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {600;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {1-2&?} {1,2,3-4,5,6&?} {2.0 ?} {15.0<?} {0.2<?} {0.0 ?} {90.0<?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1.1.0&?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1)?} {1)?} {1)?} {1)?} {1)?} {1.0000,2.0000,3.0000)?} {0)?} {0 ?} {1 ?} {2 ?} {0.100)?} {0.100)?} {0.100)?} {0.10)?} {0.10)?} {0.10)?} {1-2)?} {1,2,3-4,5,6)?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {2 ?} {0001.0000 2.0000e?} {01 000000003 04.000000<?} {9 ?} {4 ?} {10 ?} {4 ?} {9 ?} {9 ?} {6 ?} {0001.0000 04.000000<?} {9 ?} {4 ?} {9 ?} {6 ?} {0001.0000 000005.00 2.0000e?} {01 000000003 04.000000<?} {9 ?} {4 ?} {9 ?} {2 ?} {10 ?} {4 ?} {9 ?} {9 ?} {6 ?} {9 ?} {2 ?} {0001.0000 04.000000 ?} {9 ?} {4 ?} {9 ?} {6 ?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1 ?} {4*?} {2*?} {1 ?} {4*?} {2*?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} + + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1146,17 +1262,17 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + agl agl - + Help about trj2pdb Help about trj2pdb - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1201,27 +1317,27 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - + trj2pdb trj2pdb - + Save help to html Save help to html - + Save html Save html - + Close window Close window - + Close Close @@ -1400,62 +1516,62 @@ p, li { white-space: pre-wrap; } Processing 'trj2pdb'... - + Mathematical Molecular Mechanics Mathematical Molecular Mechanics - + &Quit &Quit - + Quit Quit - + Ctrl+Q Ctrl+Q - + &Help &Help - + F1 F1 - + About About - + Atom &types file Atom &types file - + &Agglomerate file &Agglomerate file - + &Settings &Settings - + Ctrl+P Ctrl+P - + agl_all agl_all @@ -1464,384 +1580,384 @@ p, li { white-space: pre-wrap; } statgen_all - - - - - + + + + + Work directory Work directory - - - - - + + + + + Path to work directory Path to work directory - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + Browse Browse - - - + + + Input file Input file - - - + + + Path to input file Path to input file - + Type of trajectory Type of trajectory - + GROMACS text GROMACS text - + PUMA PUMA - + Input trajectory type Input trajectory type - + Number of steps Number of steps - + Number of steps in trajectory Number of steps in trajectory - + Atom type file Atom type file - + Path to file with atom types Path to file with atom types - - + + Mask of output files Mask of output files - + Total atom types Total atom types - + Maximum number of atom types Maximum number of atom types - - - - - + + + + + Log Log - - - - - + + + + + Path to log file Path to log file - - - - - + + + + + Clear window Clear window - - - - - + + + + + Clear Clear - - - - - + + + + + Start application Start application - - - - - + + + + + Start Start - + Generate trajectory Generate trajectory - - - - + + + + Mask of input files Mask of input files - - + + Steps Steps - - + + first first - - + + First trajectory step First trajectory step - - + + last last - - + + Last trajectory step Last trajectory step - - - - + + + + Cell, A Cell, A - - - - + + + + X X - - - - + + + + Cell size, X Cell size, X - - - - + + + + Y Y - - - - + + + + Cell size, Y Cell size, Y - - - - + + + + Z Z - - - - + + + + Cell size, Z Cell size, Z - + atom 0 atom 0 - + atom0 type atom0 type - - - + + + atom 1 atom 1 - - - + + + atom1 type atom1 type - - - + + + atom 2 atom 2 - - - + + + atom2 type atom2 type - - - + + + atom 3 atom 3 - - - + + + atom3 type atom3 type - + Interaction Interaction - + 0-0 0-0 - + Type of interaction Type of interaction - + Criterion Criterion - + Save this criterion Save this criterion - + Save Save - + Add this interaction Add this interaction - + Add Add - + Added interactions Added interactions - + Remove selected interaction Remove selected interaction - + Remove Remove - - - - + + + + Output file Output file @@ -1850,215 +1966,215 @@ p, li { white-space: pre-wrap; } Path to ouput file - + Depth of search Depth of search - + Search depth of related graphs Search depth of related graphs - + Analysis Analysis - + Step of analysis Step of analysis - + Number of steps of analysis Number of steps of analysis - - + + Show graph Show graph - - + + Graph Graph - + Agglomeration Agglomeration - - - - + + + + Path to output file Path to output file - + Molecule Molecule - + Number of selected molecule Number of selected molecule - + Radius Radius - + Radius of environment Radius of environment - + Environment Environment - + One atom function One atom function - + Three atom function Three atom function - + Type of function Type of function - + R, A R, A - - + + min min - + Minimal radius Minimal radius - - + + max max - + Maximal radius Maximal radius - - + + step step - + Radius step Radius step - + Angle, deg Angle, deg - + Minimal angle Minimal angle - + Maximal angle Maximal angle - + Angle step Angle step - + Matrix output Matrix output - + Matrix Matrix - + RADF RADF - + From agglomerate - + From trajectory snapshot From trajectory snapshot - + Input file type Input file type - + File with agglomerate File with agglomerate - + Path to file with agglomerate Path to file with agglomerate - + Generate PDB Generate PDB - + Menu Menu - + File &creator File &creator - + &Tools &Tools - + Help Help @@ -2086,97 +2202,97 @@ p, li { white-space: pre-wrap; } All files (*) - + Settings Settings - + mm_trj mm_trj - - - - - - + + + + + + Path to component Path to component - - - - - - + + + + + + Browse Browse - + mm_statgen mm_statgen - + mm_envir mm_envir - + mm_radf mm_radf - + mm_trj2pdb mm_trj2pdb - + mm_agl mm_agl - + English English - + Russian Russian - + Application language Application language - + You need to restart application You need to restart application - + Save settings Save settings - + Save Save - + Close window Close window - + Close Close @@ -2214,27 +2330,27 @@ p, li { white-space: pre-wrap; } JPEG file (*.jpeg);;Portable Network Graphics file (*.png);;Bitmap file (*.bmp) - + Graph Graph - + Save graph Save graph - + Save Save - + Close window Close window - + Close Close diff --git a/mathmech/mathmech/resources/translations/rus.ts b/mathmech/mathmech/resources/translations/rus.ts index 61760a0..9559fe1 100644 --- a/mathmech/mathmech/resources/translations/rus.ts +++ b/mathmech/mathmech/resources/translations/rus.ts @@ -4,12 +4,12 @@ AboutWindow - + About О программе - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -38,12 +38,12 @@ p, li { white-space: pre-wrap; } <p align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Графический интерфейс для программного пакета &quot;mathmech&quot;.</p></body></html> - + Close window Закрыть окно - + Close Закрыть @@ -71,84 +71,84 @@ p, li { white-space: pre-wrap; } Файл с агломератом (*.agl);Все файлы (*.*) - - + + Agglomerate Агломерат - + Input file Входной файл - + Path to input file Путь ко входному файлу - - + + Browse Обзор - + Read selected file Прочитать выбранный файл - + Select Выбор - + File name Имя файла - + List of agglomerates Список агломератов - + Output file Выходной файл - + Path to output file Путь к выходному файлу - + Clear window Очистить окно - + Clear Очистить - + Create file Создать файл - + Create Создать - + Close window Закрыть окно - + Close Закрыть @@ -195,90 +195,90 @@ p, li { white-space: pre-wrap; } PDB файлы (*.pdb);;Все файлы (*.*) - + agl_all agl_all - + Work directory Рабочая директория - + Path to work directory Путь к рабочей директории - - - + + + Browse Обзор - + Input file Входной файл - + Path to input file Путь ко входному файлу - - + + Mask of output files Маска файлов - + File Файл - + Number of file. '0' is all files Номер файла. '0' - все файлы - + Number of molecules Число молекул - + Number of molecules in agglomerates. '0' is all agglomerates Число молекул в агломерате. '0' - все агломераты - + Clear window Очистить окно - + Clear Очистить - + Start analysis Старт анализ - + Start Старт - + Close window Закрыть окно - + Close Закрыть @@ -286,32 +286,32 @@ p, li { white-space: pre-wrap; } AtomTypesWindow - + Atom types Типы атомов - + Output file Выходной файл - + Path to output file Путь к выходному файлу - + Browse Обзор - + Molecule Молекула - + 1 1 @@ -319,97 +319,97 @@ p, li { white-space: pre-wrap; } - + Add new molecule Добавить новую молекулу - + Number of molecule Номер молекулы - + Number of molecules Число молекул - + Number of selected molecules Число выбранных молекул - + Char atom type Символьный тип - + Character atop type Символьный тип атома - + Int atom type Численный тип - + Numerical atom type Численный тип атома - + Add atom Добавить атом - + Add Добавить - + Added atoms Добавленные атомы - + Remove selected atom Удалить выбранный атом - + Remove Удалить - + Clear window Очистить окно - + Clear Очистить - + Create file Создать файл - + Create Создать - + Close window Закрыть окно - + Close Закрыть @@ -497,17 +497,17 @@ p, li { white-space: pre-wrap; } Неизвестная ошибка - + Error Ошибка - + Error text Текст ошибки - + Ok Ok @@ -515,12 +515,12 @@ p, li { white-space: pre-wrap; } HelpWindow - + Help Справка - + Help about trj Справка по trj @@ -585,12 +585,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + trj trj - + Help about statgen Справка по statgen @@ -655,12 +655,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + statgen statgen - + Help about envir Справка по envir @@ -713,12 +713,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + envir envir - + Help about radf Справка по radf @@ -779,12 +779,12 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + radf radf - + Help about agl Справка по agl @@ -853,7 +853,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -914,7 +914,6 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -944,7 +943,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the maximum depth for search cycles, the log file and the graph generate if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">For the variation of geometric criteria you need specify the criteria step changes and the number of steps.</li> <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> @@ -975,7 +974,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1024,7 +1023,6 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1052,7 +1050,7 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set radial criteria. Set angular criteria if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the matrix output, the log file and the graph generate if this needed.</li> <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> - <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> @@ -1081,7 +1079,125 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">statgen</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that analyzes molecular dynamics trajectories using topological analysis.</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_statgen -i MASK -s NUMBER,NUMBER -c X,Y,Z -a FORMAT -r FORMAT -o FILE [ -g NUMBER ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-a FORMAT – numerical atom types. Maximum number of different atom types is 4. Types are comma separated<br />-r FORMAT – criteria, A. This flag can be used multiple times. Different interactions are comma separated. Type interaction, colon character, criterion. For example &quot;0-0:2.4,0-1:3.0&quot; means set 0-0 interaction as &lt;2.4 А and 0-1 interaction as &lt;3.0 A<br />-o FILE – output file<br />-g NUMBER – chech graph isomorphism. NUMBER is a maximum depth for search cycles (&gt;= 3)<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;statgen ::: V.1.1.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), atom types (ATOMS=1,2,3,4), interactions (INTERACTION=format), maximum depth for check cycle number (DEPTH=0, 0 - do not check graph isomorphism). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The enumeration of statistics on individual files.<br />File name (FILE=mask.001), the statistic block for file &quot;STATISTIC ... -----------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000001 <br />Space, agglomerate size (7 characters), space, number of agglomerates of this size in the file (7 characters).<br />The enumeration of agglomerates in the file. Agglomerate title (AGL=2=1.3.4.) (1 – number of molecules in the agglomerate, 1.3.4. – agglomerate class, if verification of isomorphism is specified). The enumeration of molecules in the agglomerate. (0000001=2,3,4,5,) (1 – number of molecule (7 characters), equal sign, the enumeration of connected molecules separated by commas).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The summary statistic block &quot;SUMMARY STATISTIC … ------------------------------------------------&quot;. Table layout (2 rows) follows after specifying the block. The table format<br /> 0000001 0000002 000003.00 004.00000 0005.00000<br />Space, agglomerate size (7 characters), space, total number of agglomerates of this size (7 characters), space, average concentration of agglomerates of this size (9 characters, 2 decimal part), space, probability of finding molecules in agglomerates of this size (9 characters, 5 decimal part), space, probability of finding molecules in agglomerates of this size multiplied by the size (10 characters, 5 decimal part).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Summary statistic of agglomerates on classes (if verification of isomorphism is specified). The proportion of linear (LINEAR=0.10000) and cyclic (CYCLE=0.10000) agglomerates, blank line, the proportion of not branched (NOT BRANCHED=0.10000) and branched (BRANCHED=0.10000) agglomerates, blank line, the proportion of found cycles of the specified size (CYCLE_03=0.10000).</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Search for interactions that satisfy the specified criteria.<br />The analysis of all connections and specifying to the two molecules that connected, if the conditions are satisfied at least one of these criteria.<br />Adding molecules to agglomerates according to the obtained connectivity matrix.<br />Print agglomerates to the file, adding the summary statistics.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the summary statistic to the file.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;Agglomeration&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set interactions. Select type of interaction from the drop down list, change its criterion and press &quot;Save&quot;. Press &quot;Add&quot; after ending of edition. After this the interaction will appear in the special window. To remove an interaction you need select the desired interaction in the special window and press &quot;Remove&quot;.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the maximum depth for search cycles, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">For the variation of geometric criteria you need specify the criteria step changes and the number of steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">statgen</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Программа для анализа снимков молекулярно-динамических траекторий – выделяет молекулы в агломераты согласно указанному геометрическому критерию.</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Использование</span><br />mm_statgen -i МАСКА -s ЧИСЛО,ЧИСЛО -c X,Y,Z -a ФОРМАТ -r ФОРМАТ -o ФАЙЛ [ -g ЧИСЛО ] [ -l ФАЙЛ ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Параметры</span><br />-i МАСКА – маска снимков траектории<br />-s ЧИСЛО,ЧИСЛО – первый и последний шаги траектории<br />-c X,Y,Z – размер элементарной ячейки, А<br />-a ФОРМАТ – численные типы атомов. Максимальное число различных атомов 4. Типы атомов перечисляются через запятую<br />-r ФОРМАТ – критерии, А. Этот флаг может быть указан несколько раз. Различные взаимодействия перечисляются через запятую. Указывается тип взаимодействия, двоеточие, критерий. Например, &quot;0-0:2.4,0-1:3.0&quot; означает указание 0-0 взаимодействия &lt;2.4 А и 0-1 &lt;3.0 А.<br />-o ФАЙЛ – генерируемый файл<br />-g NUMBER – проверять изоморфизм графов. ЧИСЛО – максимальная глубина для проверки числа циклов (&gt;= 3)<br />-l ФАЙЛ – запись лога в указанный файл<br />-q – не выводить сообщения в STDOUT<br />-h – показать эту справку и выйти</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Форматы файлов</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Генерируемый файл (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">В заголовке указывается название программы и ее версия, например &quot;statgen ::: V.1.2.0&quot;. Пустая строка.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Блок конфигурации &quot;CONFIGURATION … END&quot;. Печать лога (LOG=1), не выводить сообщения в STDOUT (QUIET=1), маска файлов (MASK=mask), первый (FIRST=1) и последний (LAST=1) шаги траектории, размер ячейки (CELL=1.0000,2.0000,3.0000), типы атомов (ATOMS=1,2,3,4), взаимодействия (INTERACTION=формат), максимальная глубина для проверки числа циклов (DEPTH=0, 0 – не проверять изоморфизм). Пустая строка.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Перечисление статистики по файлам.<br />Имя файла (FILE=mask.001), блок статистики по файлу &quot;STATISTIC … -----------------&quot;. После указания блока следует разметка таблицы (2 строки). Формат таблицы<br /> 0000001 0000001 <br />Пробел, размер агломерата (7 символов), пробел, число агломератов данной стехиометрии в файле (7 символов).<br />Перечисление агломератов, найденных в данном файле. Заголовок агломерата (AGL=2=1.3.4.) (1 – число молекул в агломерате, 1.3.4. – класс агломерата, если указана проверка изоморфизма). Перечисление молекул в агломерате (0000001=2,3,4,5,) (1 – номер молекулы (7 символов), знак равенства, перечисление связанных молекул через запятую).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Общая статистика &quot;.SUMMARY STATISTIC … ------------------------------------------------&quot;..После указания блока следует разметка таблицы (2 строки). Формат таблицы<br /> 0000001 0000002 000003.00 004.00000 0005.00000<br />Пробел, размер агломерата (7 символов), пробел, общее число агломератов данной стехиометрии (7 символов), пробел, средняя концентрация агломератов данной стехиометрии (9 символов, 2 десятичной части), пробел, вероятность нахождения молекулы в агломерате данной стехиометрии (9 символов, 5 десятичной части), пробел, вероятность нахождения молекулы в агломерате данной стехиометрии, умноженная на число молекул в агломерате (10 символов, 5 десятичной части).</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Общая статистика агломератов по классам (если указана проверка изоморфизма). Доля линейных (LINEAR=0.10000) и циклических (CYCLE=0.10000) агломератов, пропуск строки, доля неразветвленных (NOT BRANCHED=0.10000) и разветвленных (BRANCHED=0.10000) агломератов, пропуск строки, доля найденных циклов указанного размера (CYCLE_03=0.10000).</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Работа приложения</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Чтение заголовков исходных файлов, установка начальных переменных.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Пошаговое чтение исходных файлов, установка переменных.<br />Поиск взаимодействий, удовлетворяющих указанным критериям.<br />Анализ всех связей и указание связи двух молекул, если удовлетворяется условия хотя бы одного из указанных критериев.<br />Добавление молекул в агломераты согласно полученной матрице связанности.<br />Печать агломератов в файл, дополнение общей статистики.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Печать общей статистики в файл.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Работа с графическим интерфейсом</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Перейти во вкладку &quot;Агломерация&quot;. Указать рабочую директорию.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать маску траекторных файлов.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать первый и последний шаги траектории.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать размер ячейки в А.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать искомые атомы.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать взаимодействия. Из выпадающего списка выбрать тип взаимодействия, изменить при его критерий (А) и нажать &quot;Сохранить&quot;. После завершения редактирования нажать &quot;Добавить&quot; – после этого взаимодействие появится в специальном окошке.. Для удаления взаимодействия необходимо выделить нужное взаимодействие в окошке и нажать &quot;Удалить&quot;.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать генерируемый файл.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">При необходимости указать максимальную глубину для проверки числа циклов в агломератах, файл лога и генерацию графика.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Для вариации геометрических критериев необходимо указать шаг изменения критериев и число шагов.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> {3C?} {4.0/?} {3.?} {40/?} {1"?} {10p?} {400;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {600;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {4.?} {0-0:2.4,0-1:3.0&?} {0-0 ?} {2.4 ?} {0-1 ?} {3.0 ?} {3)?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1.1.0&?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1)?} {1)?} {1)?} {1)?} {1.0000,2.0000,3.0000)?} {1,2,3,4)?} {0, 0 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {001)?} {2 ?} {0000001 0000001 ?} {7 ?} {7 ?} {2=?} {1.3.4.?} {1 ?} {1.3.4.?} {0000001=?} {2,3,4,5,?} {1 ?} {7 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {2 ?} {0000001 0000002 000003.00 004.00000 0005.00000<?} {7 ?} {7 ?} {9 ?} {2 ?} {9 ?} {5 ?} {10 ?} {5 ?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0.10000)?} {0.10000)?} {0.10000)?} {0.10000)?} {03=?} {0.10000)?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} + + + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">radf</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Program that calculates radial distribution function (RDF) or radial-angles distribution function (RADF).</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Usage</span><br />mm_radf -i MASK -s NUMBER,NUMBER -c X,Y,Z -at FORMAT -o FILE [ -r NUMBER,NUMBER ] [ -rs NUMBER ] [ -a NUMBER,NUMBER ] [ -as NUMBER ] [ -m ] [ -l FILE ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Parametrs</span><br />-i MASK – mask of trajectory files<br />-s NUMBER,NUMBER – first and last trajectory steps<br />-c X,Y,Z – cell size, A<br />-at FORMAT – numerical atom types between which the function is calculated. Format is &quot;1-2&quot; or &quot;1,2,3-4,5,6&quot; (automatically enable calculation of radial distribution function between centers of mass)<br />-o FILE – output file<br />-r NUMBER,NUMBER – radial criteria, A. Default is 2.0 and 15.0<br />-rs NUMBER – radius change step, A. Default is 0.2<br />-a NUMBER,NUMBER – angular criteria, deg. Default is 0.0 and 90.0<br />-as NUMBER – angle change step, deg. This option will enable calculation of radial-angles distribution function<br />-as – enable matrix output<br />-l FILE – print log to specified file<br />-q – do not print messages to STDOUT<br />-h – show this help and exit</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">File formats</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Output file (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Program name and version are shown in the title. For example, &quot;radf ::: V.1.1.0&quot;. Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The configuration block &quot;CONFIGURATION ... END&quot;. Print log (LOG=1), do not print messages to STDOUT (QUIET=1), matrix output (MATRIX=1), mask of trajectory files (MASK=mask), first (FIRST=1) and last (LAST=1) trajectory steps, sell size (CELL=1.0000,2.0000,3.0000), mode (MODE=0) (0 – radial distribution function, 1 – radial distribution function between centers of mass, 2 – radial-angles distribution function), radial criteria (R_MIN=0.100) (R_MAX=0.100) (R_STEP=0.100), angular criteria for radial-angles distribution function (ANG_MIN=0.10) (ANG_MAX=0.10) (ANG_STEP=0.10), atom types (ATOM=1-2) or (ATOM=1,2,3-4,5,6). Blank line.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">The results block «SUMMARY STATISTIC … ------------------------------------------------». Table layout (2 rows) follows after specifying the block if matrix output disables.<br />The table format for radial distribution function (matrix output disables)<br /> 0001.0000 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment volume (10 characters, 4 decimal part), space, number of molecules in this radius (9 characters), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial distribution function (matrix output enables)<br /> 0001.0000 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, radial distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output disables)<br /> 0001.0000 000005.00 2.0000e-01 000000003 04.000000<br />Space, sphere radius (9 characters, 4 decimal part), space, segment angle (9 characters, 2 decimal part), segment volume (10 characters, 4 decimal part), space, number of molecules in this segment (9 characters), space, radial-angles distribution function (9 characters, 6 decimal part).<br />The table format for radial-angles distribution function (matrix output enables). Segment angle (9 characters, 2 decimal part) is shown in the title<br /> 0001.0000 04.000000 ...<br />Space, sphere radius (9 characters, 4 decimal part), space, radial-angles distribution function (9 characters, 6 decimal part) separated by spaces.</li> +<li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">End of the table</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Operation of the application</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Reading titles of source files, setting values of initial variables.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Step by step reading of source files, settings values of variables.<br />Calculating of the number of pairs of molecules in various relative configurations.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Print the result to the file.<br />Radial distribution function calculated by:<br />RDF(r) = (1 / norm) * sum(d(r_n-r), n),<br />norm(r) = (4*PI*r^2*dr) * ro * N * N_step,<br />where d(r_n-r) is the delta function, r is a shpere radius, n is a number of molecule, dr is the radius change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.<br />Radial-angles distribution function calculated by:<br />RADF(r, fi) = (1 / norm) * sum(sum(d(r_n-r)*d(fi_n-fi), n), n),<br />norm(r, fi) = (4*PI*r^2*sin(fi)*dr*dfi) * ro * N * N_step,<br />where d(r_n-r) and d(fi_n-fi) are the delta functions, r is a shpere radius, fi is a segment angle, n is a number of molecule, dr is the radius change step, dfi is the angle change step, ro is the number of molecules per volume unit, N is the number of molecules, N_step is a number of trajectory step.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Working with GUI</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Go to the tab &quot;RADF&quot;. Set the work directory.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the mask of trajectory files.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the first and the last trajectory steps.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the cell size, A.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the output file.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set needed atoms.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set radial criteria. Set angular criteria if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Set the matrix output, the log file and the graph generate if this needed.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Run application.</li></ol></body></html> + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> +<html><head><meta name="qrichtext" content="1" /><style type="text/css"> +p, li { white-space: pre-wrap; } +</style></head><body style=" font-family:'Liberation Serif'; font-size:10pt; font-weight:400; font-style:normal;"> +<p align="center" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><span style=" font-weight:600;">radf</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br />Программа для расчета функций радиального (ФРР) и радиально-углового распределения (ФРУР).</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Использование</span><br />mm_radf -i МАСКА -s ЧИСЛО,ЧИСЛО -c X,Y,Z -at ФОРМАТ -o ФАЙЛ [ -r ЧИСЛО,ЧИСЛО ] [ -rs ЧИСЛО ] [ -a ЧИСЛО,ЧИСЛО ] [ -as ЧИСЛО ] [ -m ] [ -l ФАЙЛ ] [ -q ] [ -h ]<br /> <span style=" text-decoration: underline;">Параметры</span><br />-i МАСКА – маска снимков траектории<br />-s ЧИСЛО,ЧИСЛО – первый и последний шаги траектории<br />-c X,Y,Z – размер элементарной ячейки, А<br />-at ФОРМАТ – численные типы атомов между которыми строится функция. Формат &quot;1-2&quot; или &quot;1,2,3,-4,5,6&quot; (автоматически включит расчет функции радиального распределения между центрами масс).<br />-o ФАЙЛ – генерируемый файл<br />-r ЧИСЛО,ЧИСЛО – минимальный и максимальный радиус, А. По умолчанию 2.0 и 15.0<br />-rs ЧИСЛО – шаг изменения радиуса, А. По умолчанию 0.2<br />-a ЧИСЛО,ЧИСЛО – минимальный и максимальный угол, град. По умолчанию 0.0 и 90.0<br />-as ЧИСЛО – шаг изменения угла, град. Эта опция включит расчет функции радиально-углового распределения<br />-m – печать в виде матрицы<br />-l ФАЙЛ – запись лога в указанный файл<br />-q – не выводить сообщения в STDOUT<br />-h – показать эту справку и выйти</p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Форматы файлов</span></p> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"> <span style=" font-style:italic;">Генерируемый файл (*.dat)</span></p> +<ul style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">В заголовке указывается название программы и ее версия, например &quot;radf ::: V.1.2.0&quot;. Пустая строка.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Блок конфигурации &quot;CONFIGURATION … END&quot;. Печать лога (LOG=1), не выводить сообщения в STDOUT (QUIET=1), матричный вывод (MATRIX=1), файлов (MASK=mask), первый (FIRST=1) и последний (LAST=1) шаги траектории, размер ячейки (CELL=1.0000,2.0000,3.0000), тип расчета (MODE=0) (0 – для функции радиального распределения, 1 – для функции радиального распределения для центров масс, 2 – для функции радиально-углового распределения), радиальные критерии (R_MIN=0.100) (R_MAX=0.100) (R_STEP=0.100), угловые критерии для функции радиально-углового распределения (ANG_MIN=0.10) (ANG_MAX=0.10) (ANG_STEP=0.10), типы атомов (ATOM=1-2) или (ATOM=1,2,3-4,5,6). Пустая строка.</li> +<li style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Блок результатов &quot;SUMMARY STATISTIC … ------------------------------------------------&quot;. После указания блока, если отключен матричный вывод, следует разметка таблицы (2 строки).<br />Формат таблицы для функций радиального распределения (матричный вывод отключен)<br /> 0001.0000 2.0000e-01 000000003 04.000000<br />Пробел, радиус сферы (9 символов, 4 десятичной части), пробел, объем сегмента (10 символов, 4 десятичной части), пробел, число молекул в данном сегменте (9 символов), функция радиального распределения (9 символов, 6 десятичной части).<br />Формат таблицы для функций радиального распределения (матричный вывод включен)<br /> 0001.0000 04.000000<br />Пробел, радиус сферы (9 символов, 4 десятичной части), пробел, функция радиального распределения (9 символов, 6 десятичной части).<br />Формат таблицы для функций радиально-углового распределения (матричный вывод отключен)<br /> 0001.0000 000005.00 2.0000e-01 000000003 04.000000<br />Пробел, радиус сферы (9 символов, 4 десятичной части), пробел, угол (9 символов, 2 десятичной части), пробел, объем сегмента (10 символов, 4 десятичной части), пробел, число молекул в данном сегменте (9 символов), функция радиально-углового распределения (9 символов, 6 десятичной части).<br />Формат таблицы для функций радиально-углового распределения (матричный вывод включен). В заголовке указывается угол (9 символов, 2 десятичной части)<br /> 0001.0000 04.000000 …<br />Пробел, радиус сферы (9 символов, 4 десятичной части), пробел, функция радиально-углового распределения (9 символов, 6 десятичной части) через пробелы, соответствующие данному углу.</li> +<li style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Конец таблицы.</li></ul> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Работа приложенияn</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Чтение заголовков исходных файлов, установка начальных переменных.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Пошаговое чтение исходных файлов. Установка переменных.<br />Расчет количества пар молекул, находящихся в различных взаимных конфигурациях.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Печать результата в файл.<br />Функция радиального распределения рассчитывается по формуле:<br />RDF(r) = (1 / norm) * sum(d(r_n-r), n),<br />norm(r) = (4*PI*r^2*dr) * ro * N * N_step,<br />где d(r_n-r) – дельта-функция, r – радиус сферы, n – номер молекулы, dr – шаг изменения радиуса, ro – число молекул в единице объема, N – число молекул, N_step – число шагов траектории.<br />Функция радиально-углового распределения рассчитывается по формуле:<br />RADF(r, fi) = (1 / norm) * sum(sum(d(r_n-r)*d(fi_n-fi), n), n),<br />norm(r, fi) = (4*PI*r^2*sin(fi)*dr*dfi) * ro * N * N_step,<br />где d(r_n-r) и d(fi_n-fi) – дельта-функции, r – радиус сферы, fi – угол, n – номер молекулы, dr – шаг изменения радиуса, dfi – шаг изменения угла, ro – число молекул в единице объема, N – число молекул, N_step – число шагов траектории.</li></ol> +<p align="justify" style=" margin-top:12px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;"><br /> <span style=" text-decoration: underline;">Работа с графическим интерфейсом</span></p> +<ol style="margin-top: 0px; margin-bottom: 0px; margin-left: 0px; margin-right: 0px; -qt-list-indent: 1;"><li align="justify" style=" margin-top:12px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Перейти во вкладку &quot;ФРУР&quot;. Указать рабочую директорию.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать маску траекторных файлов.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать первый и последний шаги траектории.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать размер ячейки в А.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать генерируемый файл.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать искомые атомы.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Указать радиальные параметры функции в А. При необходимости указать угловые параметры функции в градусах.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">При необходимости указать печать в виде матрицы, файл лога и генерацию графика.</li> +<li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> {3C?} {4.0/?} {3.?} {40/?} {1"?} {10p?} {400;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {600;?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {1-2&?} {1,2,3-4,5,6&?} {2.0 ?} {15.0<?} {0.2<?} {0.0 ?} {90.0<?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1.1.0&?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1)?} {1)?} {1)?} {1)?} {1)?} {1.0000,2.0000,3.0000)?} {0)?} {0 ?} {1 ?} {2 ?} {0.100)?} {0.100)?} {0.100)?} {0.10)?} {0.10)?} {0.10)?} {1-2)?} {1,2,3-4,5,6)?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {2 ?} {0001.0000 2.0000e?} {01 000000003 04.000000<?} {9 ?} {4 ?} {10 ?} {4 ?} {9 ?} {9 ?} {6 ?} {0001.0000 04.000000<?} {9 ?} {4 ?} {9 ?} {6 ?} {0001.0000 000005.00 2.0000e?} {01 000000003 04.000000<?} {9 ?} {4 ?} {9 ?} {2 ?} {10 ?} {4 ?} {9 ?} {9 ?} {6 ?} {9 ?} {2 ?} {0001.0000 04.000000 ?} {9 ?} {4 ?} {9 ?} {6 ?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {1 ?} {4*?} {2*?} {1 ?} {4*?} {2*?} {12p?} {12p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {1;?} {12p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {0p?} {0p?} {0p?} {0;?} {0p?} {0p?} {12p?} {0p?} {0p?} {0;?} {0p?} + + + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1146,17 +1262,17 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + agl agl - + Help about trj2pdb Справка по trj2pdb - + <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } @@ -1201,27 +1317,27 @@ p, li { white-space: pre-wrap; } <li align="justify" style=" margin-top:0px; margin-bottom:12px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Запустить приложение.</li></ol></body></html> - + trj2pdb trj2pdb - + Save help to html Сохранить справку в html - + Save html Сохранить html - + Close window Закрыть окно - + Close Закрыть @@ -1400,399 +1516,399 @@ p, li { white-space: pre-wrap; } Выполняется 'trj2pdb'... - + Mathematical Molecular Mechanics Mathematical Molecular Mechanics - + Generate trajectory Создать траекторию - - - - - + + + + + Work directory Рабочая директория - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + Browse Обзор - - - + + + Input file Входной файл - + Type of trajectory Тип траектории - + GROMACS text GROMACS - + PUMA PUMA - + Number of steps Число шагов - + Atom type file Файл типов атомов - - + + Mask of output files Маска файлов - + Total atom types Всего типов атомов - - - - - + + + + + Log Лог - - - - - + + + + + Clear Очистить - - - - - + + + + + Start Старт - + Agglomeration Агломерация - - - - + + + + Mask of input files Маска файлов - + Ctrl+P Ctrl+P - - - - - + + + + + Path to work directory Путь к рабочей директории - - - + + + Path to input file Путь ко входному файлу - + Input trajectory type Тип входной траектории - + Number of steps in trajectory Число шагов в траектории - + Path to file with atom types Путь к файлу с типами атомов - + Maximum number of atom types Максимальное число типов атомов - - - - - + + + + + Path to log file Путь к логу - - - - - + + + + + Clear window Очистить окно - - - - - + + + + + Start application Запустить приложение - - + + Steps Шаги - - + + first первый - - + + First trajectory step Первый шаг траектории - - + + last последний - - + + Last trajectory step Последний шаг траектории - - - - + + + + Cell, A Ячейка, А - - - - + + + + X X - - - - + + + + Cell size, X Размер ячейки, X - - - - + + + + Y Y - - - - + + + + Cell size, Y Размер ячейки, Y - - - - + + + + Z Z - - - - + + + + Cell size, Z Размер ячейки, Z - + atom 0 атом 0 - + atom0 type тип 1го атома - - - + + + atom 1 атом 1 - - - + + + atom1 type тип 2го атома - - - + + + atom 2 атом 2 - - - + + + atom2 type тип 3го атома - - - + + + atom 3 атом 3 - - - + + + atom3 type тип 4го атома - + Interaction Взаимодействие - + 0-0 0-0 - + Type of interaction Тип взаимодействия - + Criterion Критерий - + Save this criterion Сохранить данный критерий - + Save Сохранить - + Add this interaction Добавить данное взаимодействие - + Add Добавить - + Added interactions Добавленные взаимодействия - + Remove selected interaction Удалить выбранное взаимодействие - + Remove Удалить - - - - + + + + Output file Выходной файл @@ -1801,260 +1917,260 @@ p, li { white-space: pre-wrap; } Путь к выходному файлу - + Depth of search Глубина поиска - + Search depth of related graphs Глубина поиска родственных графов - + Analysis Анализ - + Step of analysis Шаг анализа - + Number of steps of analysis Число шагов в анализе - - + + Show graph Показать график - - + + Graph График - - - - + + + + Path to output file Путь к выходному файлу - + Number of selected molecule Номер выбранной молекулы - + Radius of environment Радиус окружения - + Environment Окружение - + Molecule Молекула - + Radius Радиус - + RADF ФРУР - + One atom function Одноатомная функция - + Three atom function Трехатомная функция - + Type of function Тип функции - + R, A R, A - - + + min min - + Minimal radius Минимальный радиус - - + + max max - + Maximal radius Максимальный радиус - - + + step шаг - + Radius step Шаг - + Angle, deg Угол, град - + Minimal angle Минимальный угол - + Maximal angle Максимальный угол - + Angle step Шаг - + Matrix output Результат в виде матрицы - + Matrix Матрица - + Input file type Тип входного файла - + Path to file with agglomerate Путь к файлу с агломератом - + Generate PDB Создать PDB - + From agglomerate Из агломерата - + From trajectory snapshot Из снимка траектории - + File with agglomerate Файл с агломератом - + Menu Меню - + File &creator &Создание файлов - + &Tools &Утилиты - + Help Помощь - + &Quit &Выход - + Quit Выход - + Ctrl+Q Ctrl+Q - + &Help &Помощь - + F1 F1 - + About О программе - + Atom &types file Файл типов &атомов - + &Agglomerate file Файл с &агломератом - + &Settings &Настройки - + agl_all agl_all @@ -2086,97 +2202,97 @@ p, li { white-space: pre-wrap; } Все файлы (*) - + Settings Настройки - + mm_trj mm_trj - - - - - - + + + + + + Path to component Путь к компоненту - - - - - - + + + + + + Browse Обзор - + mm_statgen mm_statgen - + mm_envir mm_envir - + mm_radf mm_radf - + mm_trj2pdb mm_trj2pdb - + mm_agl mm_agl - + English English - + Russian Russian - + Application language Язык приложения - + You need to restart application You need to restart application - + Save settings Сохранить настройки - + Save Сохранить - + Close window Закрыть окно - + Close Закрыть @@ -2214,27 +2330,27 @@ p, li { white-space: pre-wrap; } JPEG (*.jpeg);;Portable Network Graphics (*.png);;Bitmap (*.bmp) - + Graph График - + Save graph Сохранить график - + Save Сохранить - + Close window Закрыть окно - + Close Закрыть diff --git a/mathmech/mathmech/src/CMakeLists.txt b/mathmech/mathmech/src/CMakeLists.txt index b0675b8..f18559a 100644 --- a/mathmech/mathmech/src/CMakeLists.txt +++ b/mathmech/mathmech/src/CMakeLists.txt @@ -11,9 +11,8 @@ if (CMAKE_COMPILER_IS_GNUCXX) else () set (LIBRARIES qwt) endif () -set (LANGUAGES - eng - rus) +set (LANGUAGES eng + rus) set (RESOURCES ${SUBPROJECT_RESOURCE_DIR}/resources.qrc) message (STATUS "${SUBPROJECT} SOURCES: ${SOURCES}") @@ -21,8 +20,6 @@ message (STATUS "${SUBPROJECT} HEADERS: ${HEADERS}") message (STATUS "${SUBPROJECT} FORMS: ${FORMS}") -# compile -project (${SUBPROJECT}) # include_path link_directories (${QWT_LIBRARY_PATH}) include_directories (${SUBPROJECT_SOURCE_DIR} @@ -39,17 +36,10 @@ foreach (LANGUAGE ${LANGUAGES}) set (QM ${SUBPROJECT_TRANSLATION_DIR}/${LANGUAGE}.qm) set (TRANSLATIONS ${TRANSLATIONS} ${TS}) set (TRANSLATIONS_BINARY ${TRANSLATIONS_BINARY} ${QM}) - add_custom_command ( - OUTPUT ${QM} - COMMAND ${QT_LRELEASE_EXECUTABLE} ${TS} - MAIN_DEPENDENCY ${TS}) + add_custom_command (OUTPUT ${QM} COMMAND ${QT_LRELEASE_EXECUTABLE} ${TS} MAIN_DEPENDENCY ${TS}) endforeach () -add_custom_target ( - translations - COMMAND ${QT_LUPDATE_EXECUTABLE} ${HEADERS} ${SOURCES} ${UI_HEADERS} -ts ${TRANSLATIONS}) -add_custom_command ( - TARGET translations - COMMAND ${QT_LRELEASE_EXECUTABLE} ${TRANSLATIONS}) +add_custom_target (translations COMMAND ${QT_LUPDATE_EXECUTABLE} ${HEADERS} ${SOURCES} ${UI_HEADERS} -ts ${TRANSLATIONS}) +add_custom_command (TARGET translations COMMAND ${QT_LRELEASE_EXECUTABLE} ${TRANSLATIONS}) message (STATUS "${SUBPROJECT} TRANSLATIONS: ${TRANSLATIONS_BINARY}") source_group ("Header Files" FILES ${HEADERS})