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patch 13Apr17

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This commit is contained in:
Steve Plimpton
2017-04-13 11:19:48 -06:00
parent cb867ea91d
commit 2f32fb7f8b
8 changed files with 429 additions and 15 deletions
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9
src/MC/fix_gcmc.cpp
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@ -260,7 +260,7 @@ void FixGCMC::options(int narg, char **arg)
grouptypebits = NULL;
energy_intra = 0.0;
tfac_insert = 1.0;
overlap_cutoff = 0.0;
overlap_cutoffsq = 0.0;
overlap_flag = 0;
int iarg = 0;
@ -366,7 +366,8 @@ void FixGCMC::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"overlap_cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
overlap_cutoff = force->numeric(FLERR,arg[iarg+1]);
double rtmp = force->numeric(FLERR,arg[iarg+1]);
overlap_cutoffsq = rtmp*rtmp;
overlap_flag = 1;
iarg += 2;
} else error->all(FLERR,"Illegal fix gcmc command");
@ -2146,7 +2147,7 @@ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord)
// if overlap check requested, if overlap,
// return signal value for energy
if (overlap_flag && rsq < overlap_cutoff)
if (overlap_flag && rsq < overlap_cutoffsq)
return MAXENERGYSIGNAL;
if (rsq < cutsq[itype][jtype])
@ -2216,7 +2217,7 @@ double FixGCMC::energy_full()
delz = x[i][2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < overlap_cutoff) {
if (rsq < overlap_cutoffsq) {
overlaptest = 1;
break;
}