arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-07-16 15:20:00 +00:00
Code Issues Projects Releases Wiki Activity

rewrite trajectory format to store coordinates

Browse Source
This commit is contained in:
arcan1s
2015-11-01 00:10:42 +03:00
parent ae9957b621
commit 2c44b229ee
13 changed files with 23 additions and 50 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
mathmech/radf/src/add_main.c
View File

@ -28,8 +28,6 @@
int error_checking (const char *input, const int num_needed_at, const int *needed_at,
const char *output, const system_info _system_info)
{
if ((_system_info.cell[0] == 0.0) || (_system_info.cell[1] == 0.0) || (_system_info.cell[2] == 0.0))
return 11;
if (input[0] == '#')
return 12;
if (output[0] == '#')

13
mathmech/radf/src/main.c
View File

@ -81,13 +81,12 @@ int main(int argc, char *argv[])
sprintf (tmp_str, "%s Evgeniy Alekseev aka arcanis\n", tmp_str);
sprintf (tmp_str, "%s E-mail : esalexeev@gmail.com\n\n", tmp_str);
sprintf (tmp_str, "%sUsage:\n", tmp_str);
sprintf (tmp_str, "%smm_radf -i INPUT -s FIRST,LAST -c X,Y,Z -at ... -o OUTPUT [ -r MIN,MAX ]\n", tmp_str);
sprintf (tmp_str, "%s [ -rs R_STEP ] [ -a MIN,MAX ] [ -as ANG_STEP ] [ -m ]\n", tmp_str);
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%smm_radf -i INPUT -s FIRST,LAST -at ... -o OUTPUT [ -r MIN,MAX ] [ -rs R_STEP ]\n", tmp_str);
sprintf (tmp_str, "%s [ -a MIN,MAX ] [ -as ANG_STEP ] [ -m ]\n", tmp_str);
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%sParametrs:\n", tmp_str);
sprintf (tmp_str, "%s -i - mask of input files\n", tmp_str);
sprintf (tmp_str, "%s -s - trajectory steps (integer)\n", tmp_str);
sprintf (tmp_str, "%s -c - cell size (float), A\n", tmp_str);
sprintf (tmp_str, "%s -at - atom types (integer). Format: 'AT1-AT2' or 'A1,A2,A3-B1,B2,B3'\n", tmp_str);
sprintf (tmp_str, "%s (will enable RDF calculation for center mass automaticaly)\n", tmp_str);
sprintf (tmp_str, "%s -o - output file name\n", tmp_str);
@ -123,12 +122,6 @@ int main(int argc, char *argv[])
}
i++;
}
else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
// cell size
{
sscanf (argv[i+1], "%f,%f,%f", &_system_info.cell[0], &_system_info.cell[1], &_system_info.cell[2]);
i++;
}
else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == 't') && (argv[i][3] == '\0'))
// atom types
{