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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1472 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-02-08 20:00:47 +00:00
parent 37bfe6ac0e
commit a554d22cd1
2 changed files with 10 additions and 2 deletions
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11
src/fix_langevin.cpp
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@ -58,6 +58,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
flagx = flagy = flagz = 1; flagx = flagy = flagz = 1;
for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
iregion = -1; iregion = -1;
scalefactor = 1.0;
int iarg = 7; int iarg = 7;
while (iarg < narg) { while (iarg < narg) {
@ -76,9 +77,15 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
ratio[itype] = scale; ratio[itype] = scale;
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"region") == 0) { } else if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
iregion = domain->find_region(arg[iarg+1]); iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) error->all("Fix langevin region ID does not exist"); if (iregion == -1) error->all("Fix langevin region ID does not exist");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"weight") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
scalefactor = atof(arg[iarg+1]);
if (scalefactor <= 0.0) error->all("Illegal fix langevin command");
iarg += 2;
} else error->all("Illegal fix langevin command"); } else error->all("Illegal fix langevin command");
} }
} }
@ -114,7 +121,7 @@ void FixLangevin::init()
for (int i = 1; i <= atom->ntypes; i++) { for (int i = 1; i <= atom->ntypes; i++) {
gfactor1[i] = - atom->mass[i] / t_period / force->ftm2v; gfactor1[i] = - atom->mass[i] / t_period / force->ftm2v;
gfactor2[i] = sqrt(atom->mass[i]) * gfactor2[i] = scalefactor * sqrt(atom->mass[i]) *
sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v;
gfactor1[i] *= 1.0/ratio[i]; gfactor1[i] *= 1.0/ratio[i];
gfactor2[i] *= 1.0/sqrt(ratio[i]); gfactor2[i] *= 1.0/sqrt(ratio[i]);
@ -203,7 +210,7 @@ void FixLangevin::reset_target(double t_new)
void FixLangevin::reset_dt() void FixLangevin::reset_dt()
{ {
for (int i = 1; i <= atom->ntypes; i++) { for (int i = 1; i <= atom->ntypes; i++) {
gfactor2[i] = sqrt(atom->mass[i]) * gfactor2[i] = scalefactor * sqrt(atom->mass[i]) *
sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v;
gfactor2[i] *= 1.0/sqrt(ratio[i]); gfactor2[i] *= 1.0/sqrt(ratio[i]);
} }

1
src/fix_langevin.h
View File

@ -34,6 +34,7 @@ class FixLangevin : public Fix {
double t_start,t_stop,t_period; double t_start,t_stop,t_period;
int flagx,flagy,flagz,iregion; int flagx,flagy,flagz,iregion;
double *gfactor1,*gfactor2,*ratio; double *gfactor1,*gfactor2,*ratio;
double scalefactor;
int nlevels_respa; int nlevels_respa;
class RanMars *random; class RanMars *random;