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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4232 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-06-03 23:52:37 +00:00
parent 3cafb13abe
commit a79fb73584
7 changed files with 1474 additions and 289 deletions
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24
src/compute_msd.cpp
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@ -49,22 +49,26 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal compute msd command");
}
// create a new fix store/coord style with or without com keyword
// id = compute-ID + store_coord, fix group = compute group
// create a new fix store style with or without com keyword
// id = compute-ID + store, fix group = compute group
int n = strlen(id) + strlen("_store_coord") + 1;
int n = strlen(id) + strlen("_store") + 1;
id_fix = new char[n];
strcpy(id_fix,id);
strcat(id_fix,"_store_coord");
strcat(id_fix,"_store");
char **newarg = new char*[5];
char **newarg = new char*[9];
newarg[0] = id_fix;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "store/coord";
newarg[3] = (char *) "com";
newarg[4] = (char *) "yes";
if (comflag) modify->add_fix(5,newarg);
else modify->add_fix(3,newarg);
newarg[2] = (char *) "store";
newarg[3] = (char *) "0";
newarg[4] = (char *) "xu";
newarg[5] = (char *) "yu";
newarg[6] = (char *) "zu";
newarg[7] = (char *) "com";
newarg[8] = (char *) "yes";
if (comflag) modify->add_fix(9,newarg);
else modify->add_fix(7,newarg);
delete [] newarg;
vector = new double[4];