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add back fsflag fix_langevin

This commit is contained in:
charlie sievers 2019-09-23 13:18:31 -07:00
parent e51fc5a5bf
commit 61f4a4c498
2 changed files with 8 additions and 7 deletions
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13
src/fix_langevin.cpp
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@ -97,6 +97,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
ascale = 0.0; ascale = 0.0;
gjfflag = 0; gjfflag = 0;
nvalues = 0; nvalues = 0;
fsflag = 0;
oflag = 0; oflag = 0;
tallyflag = 0; tallyflag = 0;
zeroflag = 0; zeroflag = 0;
@ -110,11 +111,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"gjf") == 0) { } else if (strcmp(arg[iarg],"gjf") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; nvalues = 0;} if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;}
else if (strcmp(arg[iarg+1],"yes") == 0) else if (strcmp(arg[iarg+1],"yes") == 0)
error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull");
else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; nvalues = 0;} else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;}
else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; nvalues = 1;} else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;}
else error->all(FLERR,"Illegal fix langevin command"); else error->all(FLERR,"Illegal fix langevin command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"omega") == 0) { } else if (strcmp(arg[iarg],"omega") == 0) {
@ -437,7 +438,7 @@ void FixLangevin::post_force(int /*vflag*/)
if (tstyle == ATOM) if (tstyle == ATOM)
if (gjfflag) if (gjfflag)
if (tallyflag || nvalues) if (tallyflag || fsflag)
if (tbiasflag == BIAS) if (tbiasflag == BIAS)
if (rmass) if (rmass)
if (zeroflag) post_force_templated<1,1,1,1,1,1>(); if (zeroflag) post_force_templated<1,1,1,1,1,1>();
@ -959,7 +960,7 @@ void FixLangevin::end_of_step()
tmp[0] = v[i][0]; tmp[0] = v[i][0];
tmp[1] = v[i][1]; tmp[1] = v[i][1];
tmp[2] = v[i][2]; tmp[2] = v[i][2];
if (!nvalues){ if (!fsflag){
v[i][0] = lv[i][0]; v[i][0] = lv[i][0];
v[i][1] = lv[i][1]; v[i][1] = lv[i][1];
v[i][2] = lv[i][2]; v[i][2] = lv[i][2];
@ -1101,7 +1102,7 @@ double FixLangevin::memory_usage()
{ {
double bytes = 0.0; double bytes = 0.0;
if (gjfflag) bytes += atom->nmax*6 * sizeof(double); if (gjfflag) bytes += atom->nmax*6 * sizeof(double);
if (tallyflag || nvalues) bytes += atom->nmax*3 * sizeof(double); if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double);
if (tforce) bytes += atom->nmax * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double);
return bytes; return bytes;
} }

2
src/fix_langevin.h
View File

@ -47,7 +47,7 @@ class FixLangevin : public Fix {
int unpack_exchange(int, double *); int unpack_exchange(int, double *);
protected: protected:
int gjfflag,nvalues,oflag,tallyflag,zeroflag,tbiasflag; int gjfflag,nvalues,fsflag,oflag,tallyflag,zeroflag,tbiasflag;
int flangevin_allocated; int flangevin_allocated;
double ascale; double ascale;
double t_start,t_stop,t_period,t_target; double t_start,t_stop,t_period,t_target;