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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8084 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-17 23:47:57 +00:00
parent 2e1873a20b
commit a930905787
2 changed files with 28 additions and 11 deletions
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9
src/compute_temp_sphere.cpp
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@ -50,14 +50,16 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"bias") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/sphere command");
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute temp/sphere command");
tempbias = 1;
int n = strlen(arg[iarg+1]) + 1;
id_bias = new char[n];
strcpy(id_bias,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dof") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/sphere command");
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute temp/sphere command");
if (strcmp(arg[iarg+1],"rotate") == 0) mode = ROTATE;
else if (strcmp(arg[iarg+1],"all") == 0) mode = ALL;
else error->all(FLERR,"Illegal compute temp/sphere command");
@ -87,7 +89,8 @@ void ComputeTempSphere::init()
{
if (tempbias) {
int i = modify->find_compute(id_bias);
if (i < 0) error->all(FLERR,"Could not find compute ID for temperature bias");
if (i < 0)
error->all(FLERR,"Could not find compute ID for temperature bias");
tbias = modify->compute[i];
if (tbias->tempflag == 0)
error->all(FLERR,"Bias compute does not calculate temperature");