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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6486 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-06-30 20:10:18 +00:00
parent 40ac5cd2fb
commit aedbb28b6c
86 changed files with 97 additions and 193 deletions
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10
src/fix_langevin.cpp
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@ -307,7 +307,7 @@ void FixLangevin::post_force_no_tally()
}
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = -rmass[i] / t_period / ftm2v;
@ -352,7 +352,7 @@ void FixLangevin::post_force_no_tally()
}
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = gfactor1[type[i]];
@ -454,7 +454,7 @@ void FixLangevin::post_force_tally()
}
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = -rmass[i] / t_period / ftm2v;
@ -492,7 +492,7 @@ void FixLangevin::post_force_tally()
}
} else if (which == BIAS) {
double tmp = temperature->compute_scalar();
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
gamma1 = gfactor1[type[i]];
@ -582,7 +582,7 @@ void FixLangevin::angmom_thermostat(double tsqrt)
int *type = atom->type;
int nlocal = atom->nlocal;
double inertia[3],wbody[3],omega[3],tran[3],rot[3][3];
double inertia[3],omega[3],tran[3];
double *shape,*quat;
for (int i = 0; i < nlocal; i++) {