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Release radf-1.0.1

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Edited shared library
This commit is contained in:
arcan1s
2013-08-03 02:09:24 +04:00
parent 0523b2f7fa
commit e9e0e82c4d
8 changed files with 92 additions and 46 deletions
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20
agl/src/main.c
View File

@ -87,6 +87,7 @@ int main(int argc, char *argv[])
* @return 1 - error in error_checking * @return 1 - error in error_checking
* @return 2 - input file does not exist * @return 2 - input file does not exist
* @return 3 - memory error * @return 3 - memory error
* @return 4 - unknown flag
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -123,7 +124,7 @@ int main(int argc, char *argv[])
for (i=1; i<argc; i++) for (i=1; i<argc; i++)
{ {
if ((argv[i][0] == '-') && (argv[i][1] == 'h')) if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{ {
sprintf (tmp_str, " agl\n"); sprintf (tmp_str, " agl\n");
sprintf (tmp_str, "%sProgram for create PDB file with chosen aglomerate\n", tmp_str); sprintf (tmp_str, "%sProgram for create PDB file with chosen aglomerate\n", tmp_str);
@ -143,42 +144,47 @@ int main(int argc, char *argv[])
fputs (tmp_str, stdout); fputs (tmp_str, stdout);
return 0; return 0;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'a')) else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == '\0'))
// input file // input file
{ {
strcpy (aglinp, argv[i+1]); strcpy (aglinp, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'i')) else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
// input file // input file
{ {
strcpy (input, argv[i+1]); strcpy (input, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'c')) else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
// cell size // cell size
{ {
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]); sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'o')) else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
// output file // output file
{ {
strcpy (output, argv[i+1]); strcpy (output, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'l')) else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
// log mode // log mode
{ {
log = 1; log = 1;
strcpy (logfile, argv[i+1]); strcpy (logfile, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'q')) else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
// quiet mode // quiet mode
{ {
quiet = 1; quiet = 1;
} }
else
// unknown flag
{
return 4;
}
} }
if (log == 1) if (log == 1)

11
agl/src/messages.c
View File

@ -21,6 +21,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
* @param text additional text * @param text additional text
* @param output output file (may be stdout) * @param output output file (may be stdout)
* *
* @return 1 - unknown mode
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -40,7 +41,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
switch (mode) switch (mode)
{ {
case 0: case 0:
sprintf (out, "Starting program: '%s'\n", text); sprintf (out, "Start program: '%s'\n", text);
break; break;
case 1: case 1:
sprintf (out, "Checking errors\n"); sprintf (out, "Checking errors\n");
@ -82,7 +83,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
sprintf (out, "End of processing\n"); sprintf (out, "End of processing\n");
break; break;
case 14: case 14:
sprintf (out, "Printing summary statistic to file '%s'\n", text); sprintf (out, "Print result to file '%s'\n", text);
break; break;
case 15: case 15:
sprintf (out, "Free memory\n"); sprintf (out, "Free memory\n");
@ -105,6 +106,12 @@ int message (const int log, const int mode, const char *text, FILE *output)
case 21: case 21:
sprintf (out, "%6cEnvironment was selected successfully\n", ' '); sprintf (out, "%6cEnvironment was selected successfully\n", ' ');
break; break;
case 22:
sprintf (out, "%6cRADF was appended successfully\n", ' ');
break;
default:
return 1;
break;
} }
fputs (out, output); fputs (out, output);

22
envir/src/main.c
View File

@ -88,6 +88,7 @@ int main(int argc, char *argv[])
* @return 1 - error in error_checking * @return 1 - error in error_checking
* @return 2 - input file does not exist * @return 2 - input file does not exist
* @return 3 - memory error * @return 3 - memory error
* @return 4 - unknown flag
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -125,7 +126,7 @@ int main(int argc, char *argv[])
for (i=1; i<argc; i++) for (i=1; i<argc; i++)
{ {
if ((argv[i][0] == '-') && (argv[i][1] == 'h')) if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{ {
sprintf (tmp_str, " envir\n"); sprintf (tmp_str, " envir\n");
sprintf (tmp_str, "%sProgram for search environment for chosen molecule by geometric criterion\n", tmp_str); sprintf (tmp_str, "%sProgram for search environment for chosen molecule by geometric criterion\n", tmp_str);
@ -147,48 +148,53 @@ int main(int argc, char *argv[])
fputs (tmp_str, stdout); fputs (tmp_str, stdout);
return 0; return 0;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'i')) else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
// input file // input file
{ {
strcpy (input, argv[i+1]); strcpy (input, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'c')) else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
// cell size // cell size
{ {
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]); sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'o')) else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
// output file // output file
{ {
strcpy (output, argv[i+1]); strcpy (output, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'n')) else if ((argv[i][0] == '-') && (argv[i][1] == 'n') && (argv[i][2] == '\0'))
// number of molecule // number of molecule
{ {
sscanf (argv[i+1], "%i", &num_of_mol); sscanf (argv[i+1], "%i", &num_of_mol);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'r')) else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
// radius of environment // radius of environment
{ {
sscanf (argv[i+1], "%f", &rad); sscanf (argv[i+1], "%f", &rad);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'l')) else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
// log mode // log mode
{ {
log = 1; log = 1;
strcpy (logfile, argv[i+1]); strcpy (logfile, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'q')) else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
// quiet mode // quiet mode
{ {
quiet = 1; quiet = 1;
} }
else
// unknown flag
{
return 4;
}
} }
if (log == 1) if (log == 1)

11
envir/src/messages.c
View File

@ -21,6 +21,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
* @param text additional text * @param text additional text
* @param output output file (may be stdout) * @param output output file (may be stdout)
* *
* @return 1 - unknown mode
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -40,7 +41,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
switch (mode) switch (mode)
{ {
case 0: case 0:
sprintf (out, "Starting program: '%s'\n", text); sprintf (out, "Start program: '%s'\n", text);
break; break;
case 1: case 1:
sprintf (out, "Checking errors\n"); sprintf (out, "Checking errors\n");
@ -82,7 +83,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
sprintf (out, "End of processing\n"); sprintf (out, "End of processing\n");
break; break;
case 14: case 14:
sprintf (out, "Printing summary statistic to file '%s'\n", text); sprintf (out, "Print result to file '%s'\n", text);
break; break;
case 15: case 15:
sprintf (out, "Free memory\n"); sprintf (out, "Free memory\n");
@ -105,6 +106,12 @@ int message (const int log, const int mode, const char *text, FILE *output)
case 21: case 21:
sprintf (out, "%6cEnvironment was selected successfully\n", ' '); sprintf (out, "%6cEnvironment was selected successfully\n", ' ');
break; break;
case 22:
sprintf (out, "%6cRADF was appended successfully\n", ' ');
break;
default:
return 1;
break;
} }
fputs (out, output); fputs (out, output);

28
radf/src/main.c
View File

@ -94,6 +94,7 @@ int main(int argc, char *argv[])
* @return 1 - error in error_checking * @return 1 - error in error_checking
* @return 2 - input file does not exist * @return 2 - input file does not exist
* @return 3 - memory error * @return 3 - memory error
* @return 4 - unknown flag
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -141,7 +142,7 @@ int main(int argc, char *argv[])
for (i=1; i<argc; i++) for (i=1; i<argc; i++)
{ {
if ((argv[i][0] == '-') && (argv[i][1] == 'h')) if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{ {
sprintf (tmp_str, " radf\n"); sprintf (tmp_str, " radf\n");
sprintf (tmp_str, "%sProgram that calculates radial distribution function (RDF) or radial-angles\n", tmp_str); sprintf (tmp_str, "%sProgram that calculates radial distribution function (RDF) or radial-angles\n", tmp_str);
@ -171,13 +172,13 @@ int main(int argc, char *argv[])
fputs (tmp_str, stdout); fputs (tmp_str, stdout);
return 0; return 0;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'i')) else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
// input file // input file
{ {
strcpy (input, argv[i+1]); strcpy (input, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 's')) else if ((argv[i][0] == '-') && (argv[i][1] == 's') && (argv[i][2] == '\0'))
// steps // steps
{ {
sscanf (argv[i+1], "%i,%i", &from, &to); sscanf (argv[i+1], "%i,%i", &from, &to);
@ -190,13 +191,13 @@ int main(int argc, char *argv[])
step = to - from + 1; step = to - from + 1;
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'c')) else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
// cell size // cell size
{ {
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]); sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == 't')) else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == 't') && (argv[i][3] == '\0'))
// atom types // atom types
{ {
num_needed_at = 2; num_needed_at = 2;
@ -210,7 +211,7 @@ int main(int argc, char *argv[])
&needed_at[3], &needed_at[4], &needed_at[5]); &needed_at[3], &needed_at[4], &needed_at[5]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'o')) else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
// output file // output file
{ {
strcpy (output, argv[i+1]); strcpy (output, argv[i+1]);
@ -228,7 +229,7 @@ int main(int argc, char *argv[])
} }
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == 's')) else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == 's') && (argv[i][3] == '\0'))
// radius step // radius step
{ {
sscanf (argv[i+1], "%f", &r_step); sscanf (argv[i+1], "%f", &r_step);
@ -246,29 +247,34 @@ int main(int argc, char *argv[])
} }
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == 's')) else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == 's') && (argv[i][3] == '\0'))
// angle step // angle step
{ {
sscanf (argv[i+1], "%f", &ang_step); sscanf (argv[i+1], "%f", &ang_step);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'm')) else if ((argv[i][0] == '-') && (argv[i][1] == 'm') && (argv[i][2] == '\0'))
// matrix mode // matrix mode
{ {
matrix = 1; matrix = 1;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'l')) else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
// log mode // log mode
{ {
log = 1; log = 1;
strcpy (logfile, argv[i+1]); strcpy (logfile, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'q')) else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
// quiet mode // quiet mode
{ {
quiet = 1; quiet = 1;
} }
else
// unknown flag
{
return 4;
}
} }
if (log == 1) if (log == 1)

5
radf/src/radf_proc.c
View File

@ -117,11 +117,10 @@ int print_result (const char *output, const int matrix, const int mode,
r = r_min + (0.5 + i) * r_step; r = r_min + (0.5 + i) * r_step;
ang = ang_min + (0.5 + j) * ang_step; ang = ang_min + (0.5 + j) * ang_step;
dv = 4 * M_PI * pow (r, 2) * sin (M_PI * ang / 180) * r_step * (M_PI * ang_step / 180); dv = 4 * M_PI * pow (r, 2) * sin (M_PI * ang / 180) * r_step * (M_PI * ang_step / 180);
// dv = 4;
ro = num_atoms / (3 * 2 * cell[0] * cell[1] * cell[2]); ro = num_atoms / (3 * 2 * cell[0] * cell[1] * cell[2]);
norm = radf[i] / (dv * ro * num_atoms / 3 * step); norm = radf[n*i+j] / (dv * ro * num_atoms / 3 * step);
if (matrix == 0) if (matrix == 0)
fprintf (f_out, " %9.4f %9.2f %10.4e %9i %9.6f \n", r, ang, dv, radf[i] / 2, norm); fprintf (f_out, " %9.4f %9.2f %10.4e %9i %9.6f \n", r, ang, dv, radf[n*i+j] / 2, norm);
else else
fprintf (f_out, " %9.6f", norm); fprintf (f_out, " %9.6f", norm);
} }

30
statgen/src/main.c
View File

@ -93,6 +93,7 @@ int main (int argc, char *argv[])
* @return 1 - error in error_checking * @return 1 - error in error_checking
* @return 2 - input file does not exist * @return 2 - input file does not exist
* @return 3 - memory error * @return 3 - memory error
* @return 4 - unknown flag
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -142,11 +143,13 @@ int main (int argc, char *argv[])
// reading number of interactions // reading number of interactions
for (i=1; i<argc; i++) for (i=1; i<argc; i++)
if ((argv[i][0] == '-') && (argv[i][1] == 'r')) if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
num_of_inter++; num_of_inter++;
if (num_of_inter > 0) if (num_of_inter > 0)
{ {
crit = (float *) malloc ( 16 * num_of_inter * sizeof (float)); crit = (float *) malloc ( 16 * num_of_inter * sizeof (float));
if (crit == NULL)
return 3;
for (i=0; i<16*num_of_inter; i++) for (i=0; i<16*num_of_inter; i++)
crit[i] = 0.0; crit[i] = 0.0;
num_of_inter = 0; num_of_inter = 0;
@ -155,7 +158,7 @@ int main (int argc, char *argv[])
// reading arguments // reading arguments
for (i=1; i<argc; i++) for (i=1; i<argc; i++)
{ {
if ((argv[i][0] == '-') && (argv[i][1] == 'h')) if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{ {
sprintf (tmp_str, " statgen\n"); sprintf (tmp_str, " statgen\n");
sprintf (tmp_str, "%sProgram for analyze molecular dynamic trajectories\n", tmp_str); sprintf (tmp_str, "%sProgram for analyze molecular dynamic trajectories\n", tmp_str);
@ -180,13 +183,13 @@ int main (int argc, char *argv[])
fputs (tmp_str, stdout); fputs (tmp_str, stdout);
return 0; return 0;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'i')) else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
// mask of input files // mask of input files
{ {
strcpy (input, argv[i+1]); strcpy (input, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 's')) else if ((argv[i][0] == '-') && (argv[i][1] == 's') && (argv[i][2] == '\0'))
// steps // steps
{ {
sscanf (argv[i+1], "%i,%i", &from, &to); sscanf (argv[i+1], "%i,%i", &from, &to);
@ -199,13 +202,13 @@ int main (int argc, char *argv[])
step = to - from + 1; step = to - from + 1;
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'c')) else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
// cell size // cell size
{ {
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]); sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'a')) else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == '\0'))
// atom types // atom types
{ {
type_inter = 1; type_inter = 1;
@ -234,7 +237,7 @@ int main (int argc, char *argv[])
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'r')) else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
// criteria // criteria
{ {
index = 0; index = 0;
@ -253,30 +256,35 @@ int main (int argc, char *argv[])
num_of_inter++; num_of_inter++;
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'o')) else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
// output file // output file
{ {
strcpy (output, argv[i+1]); strcpy (output, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'g')) else if ((argv[i][0] == '-') && (argv[i][1] == 'g') && (argv[i][2] == '\0'))
// graph isomorphism scan // graph isomorphism scan
{ {
sscanf (argv[i+1], "%i", &max_depth); sscanf (argv[i+1], "%i", &max_depth);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'l')) else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
// log mode // log mode
{ {
log = 1; log = 1;
strcpy (logfile, argv[i+1]); strcpy (logfile, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 'q')) else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
// quiet mode // quiet mode
{ {
quiet = 1; quiet = 1;
} }
else
// unknown flag
{
return 4;
}
} }
if (log == 1) if (log == 1)

11
statgen/src/messages.c
View File

@ -21,6 +21,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
* @param text additional text * @param text additional text
* @param output output file (may be stdout) * @param output output file (may be stdout)
* *
* @return 1 - unknown mode
* @return 0 - exit without errors * @return 0 - exit without errors
*/ */
{ {
@ -40,7 +41,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
switch (mode) switch (mode)
{ {
case 0: case 0:
sprintf (out, "Starting program: '%s'\n", text); sprintf (out, "Start program: '%s'\n", text);
break; break;
case 1: case 1:
sprintf (out, "Checking errors\n"); sprintf (out, "Checking errors\n");
@ -82,7 +83,7 @@ int message (const int log, const int mode, const char *text, FILE *output)
sprintf (out, "End of processing\n"); sprintf (out, "End of processing\n");
break; break;
case 14: case 14:
sprintf (out, "Printing summary statistic to file '%s'\n", text); sprintf (out, "Print result to file '%s'\n", text);
break; break;
case 15: case 15:
sprintf (out, "Free memory\n"); sprintf (out, "Free memory\n");
@ -105,6 +106,12 @@ int message (const int log, const int mode, const char *text, FILE *output)
case 21: case 21:
sprintf (out, "%6cEnvironment was selected successfully\n", ' '); sprintf (out, "%6cEnvironment was selected successfully\n", ' ');
break; break;
case 22:
sprintf (out, "%6cRADF was appended successfully\n", ' ');
break;
default:
return 1;
break;
} }
fputs (out, output); fputs (out, output);