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Updated FixLangevinEff 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10048 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2013-06-07 16:05:02 +00:00
parent aa1ebc8444
commit 5e6ed7be1f
3 changed files with 16 additions and 7 deletions
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20
src/USER-EFF/fix_langevin_eff.cpp
View File

@ -63,6 +63,14 @@ FixLangevinEff::~FixLangevinEff()
/* ---------------------------------------------------------------------- */
void FixLangevinEff::post_force(int vflag)
{
if (tallyflag) post_force_tally();
else post_force_no_tally();
}
/* ---------------------------------------------------------------------- */
void FixLangevinEff::post_force_no_tally()
{
double gamma1,gamma2,t_target;
@ -159,7 +167,7 @@ void FixLangevinEff::post_force_no_tally()
// extra dof from electron size
double gfactor3=(double) (dof+nelectrons)/dofnuclei;
if (which == NOBIAS) {
if (tbiasflag == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
@ -181,7 +189,7 @@ void FixLangevinEff::post_force_no_tally()
}
}
}
} else if (which == BIAS) {
} else if (tbiasflag == BIAS) {
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -333,7 +341,7 @@ void FixLangevinEff::post_force_tally()
// extra dof from electron size
double gfactor3=(double) (dof+nelectrons)/dofnuclei;
if (which == NOBIAS) {
if (tbiasflag == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
@ -351,7 +359,7 @@ void FixLangevinEff::post_force_tally()
}
}
}
} else if (which == BIAS) {
} else if (tbiasflag == BIAS) {
temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -385,7 +393,7 @@ void FixLangevinEff::post_force_tally()
void FixLangevinEff::end_of_step()
{
if (!tally) return;
if (!tallyflag) return;
double **v = atom->v;
int *mask = atom->mask;
@ -407,7 +415,7 @@ void FixLangevinEff::end_of_step()
double FixLangevinEff::compute_scalar()
{
if (!tally || flangevin == NULL || erforcelangevin == NULL) return 0.0;
if (!tallyflag || flangevin == NULL || erforcelangevin == NULL) return 0.0;
// capture the very first energy transfer to thermal reservoir

1
src/USER-EFF/fix_langevin_eff.h
View File

@ -30,6 +30,7 @@ class FixLangevinEff : public FixLangevin {
~FixLangevinEff();
void end_of_step();
double compute_scalar();
void post_force(int);
private:
double *erforcelangevin;

2
src/fix_langevin.h
View File

@ -31,7 +31,7 @@ class FixLangevin : public Fix {
int setmask();
void init();
void setup(int);
void post_force(int);
virtual void post_force(int);
void post_force_respa(int, int, int);
virtual void end_of_step();
void reset_target(double);