arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-09-13 19:19:56 +00:00
Code Issues Projects Releases Wiki Activity

Release mathmech 1.0.1

Browse Source
This commit is contained in:
arcan1s
2013-08-29 04:46:58 +04:00
parent 69fd9fd15e
commit d049cd091c
38 changed files with 623 additions and 516 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
mathmech/mm_agl/src/main.c
View File

@ -9,7 +9,7 @@
*
* <b>About this program</b>:
* <ul>
* <li>Program that creates PDB file with chosen aglomerate
* <li>Program that creates PDB file with chosen agglomerate
* </ul>
*
* <b>Developer</b>:
@ -27,7 +27,7 @@
* mm_agl -a AGL_INP -i INPUT -c X,Y,Z -o OUTPUT [ -l LOGFILE ] [ -q ] [ -h ]
*
* Parametrs:
* -a - input file with aglomerates (in format statgen)
* -a - input file with agglomerates (in format statgen)
* -i - input file with coordinates
* -c - cell size (float), A
* -o - output file name
@ -100,7 +100,7 @@ int main(int argc, char *argv[])
int *label_mol, log, num_atoms, num_mol, num_needed_mol, *needed_mol, quiet,
*true_label_mol;
/* aglinp aglomerate file name
/* aglinp agglomerate file name
* ch_type_atoms massive of char atom types
* input input file name
* logfile log file name
@ -127,14 +127,14 @@ int main(int argc, char *argv[])
if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{
sprintf (tmp_str, " mm_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 agglomerate\n", tmp_str);
sprintf (tmp_str, "%sVersion : 1.0.1 License : GPL\n", tmp_str);
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_agl -a AGL_INP -i INPUT -c X,Y,Z -o OUTPUT [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%sParametrs:\n", tmp_str);
sprintf (tmp_str, "%s -a - input file with aglomerates (in format statgen)\n", tmp_str);
sprintf (tmp_str, "%s -a - input file with agglomerates (in format statgen)\n", tmp_str);
sprintf (tmp_str, "%s -i - input file with coordinates\n", tmp_str);
sprintf (tmp_str, "%s -c - cell size (float), A\n", tmp_str);
sprintf (tmp_str, "%s -o - output file name\n", tmp_str);
@ -238,13 +238,13 @@ int main(int argc, char *argv[])
print_message (quiet, stdout, log, f_log, 6, argv[0]);
// reading aglomerate
// reading agglomerate
print_message (quiet, stdout, log, f_log, 7, aglinp);
error = reading_agl (aglinp, &num_needed_mol, tmp_str, needed_mol);
if (error == 0)
{
sprintf (tmp_str, "%6cNumber of molecules in aglomerate: %i\n", ' ', num_needed_mol);
sprintf (tmp_str, "%6cNumber of molecules in agglomerate: %i\n", ' ', num_needed_mol);
print_message (quiet, stdout, log, f_log, 8, tmp_str);
// reading coordinates
print_message (quiet, stdout, log, f_log, 7, input);