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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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10
src/compute_msd.cpp
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@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all("Illegal compute msd command");
if (narg < 3) error->all(FLERR,"Illegal compute msd command");
vector_flag = 1;
size_vector = 4;
@ -41,12 +41,12 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"com") == 0) {
if (iarg+2 > narg) error->all("Illegal compute msd command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute msd command");
if (strcmp(arg[iarg+1],"no") == 0) comflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) comflag = 1;
else error->all("Illegal compute msd command");
else error->all(FLERR,"Illegal compute msd command");
iarg += 2;
} else error->all("Illegal compute msd command");
} else error->all(FLERR,"Illegal compute msd command");
}
// create a new fix store/state style with or without com keyword
@ -93,7 +93,7 @@ void ComputeMSD::init()
// set fix which stores original atom coords
int ifix = modify->find_fix(id_fix);
if (ifix < 0) error->all("Could not find compute msd fix ID");
if (ifix < 0) error->all(FLERR,"Could not find compute msd fix ID");
fix = modify->fix[ifix];
// nmsd = # of atoms in group