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rewrite trajectory format to store coordinates

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

@ -27,8 +27,6 @@
int error_checking (const system_info _system_info, const char *input,
const char *output)
{
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] == '#')

11
mathmech/envir/src/main.c
View File

@ -81,11 +81,10 @@ 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_envir -i INPUT -c X,Y,Z -o OUTPUT [ -n NUM_OF_MOLECULE ] [ -r RADIUS ]\n", tmp_str);
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%smm_envir -i INPUT -o OUTPUT [ -n NUM_OF_MOLECULE ] [ -r RADIUS ]\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 - input file name\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);
sprintf (tmp_str, "%s -n - number of molecule for search (integer). Default is 1\n", tmp_str);
sprintf (tmp_str, "%s -r - radius of environment (float). Default is 6.0\n", tmp_str);
@ -101,12 +100,6 @@ int main(int argc, char *argv[])
strcpy (input, argv[i+1]);
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] == 'o') && (argv[i][2] == '\0'))
// output file
{