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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/statgen/src/add_main.c
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@ -30,8 +30,6 @@ int error_checking (const system_info _system_info, const char *input, const int
{
if ((type_inter == 0) || (type_inter > 4))
return 11;
if ((_system_info.cell[0] == 0.0) || (_system_info.cell[1] == 0.0) || (_system_info.cell[2] == 0.0))
return 12;
if ((_system_info.to == -1) || (_system_info.from == -1))
return 13;
if (num_of_inter == 0)

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

@ -107,12 +107,11 @@ 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_statgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -g DEPTH ]\n", tmp_str);
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%smm_statgen -i INPUT -s FIRST,LAST -a ... -r ... -o OUTPUT [ -g DEPTH ]\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 -a - atom types (integer). Format: 'ATOM1' or 'ATOM1,ATOM2' or etc\n", tmp_str);
sprintf (tmp_str, "%s -r - criteria (float), A. Format: '0-0:2.4,0-1:3.0' means 0-0\n", tmp_str);
sprintf (tmp_str, "%s interaction (<2.4 A) and 0-1 (<3.0) are needed. This flag can be\n", tmp_str);
@ -144,12 +143,6 @@ 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] == '\0'))
// atom types
{