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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6035 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-29 16:28:42 +00:00
parent 72644dcb8d
commit a990ae69be
2 changed files with 24 additions and 20 deletions
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26
src/fix_langevin.cpp
View File

@ -82,7 +82,19 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
int iarg = 7;
while (iarg < narg) {
if (strcmp(arg[iarg],"scale") == 0) {
if (strcmp(arg[iarg],"angmom") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) aflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) aflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else if (strcmp(arg[iarg],"omega") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) oflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) oflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else if (strcmp(arg[iarg],"scale") == 0) {
if (iarg+3 > narg) error->all("Illegal fix langevin command");
int itype = atoi(arg[iarg+1]);
double scale = atof(arg[iarg+2]);
@ -102,18 +114,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else if (strcmp(arg[iarg],"omega") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) oflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) oflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else if (strcmp(arg[iarg],"angmom") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) aflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) aflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else error->all("Illegal fix langevin command");
}

18
src/fix_rigid_nve.cpp
View File

@ -223,16 +223,20 @@ void FixRigidNVE::final_integrate()
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
// update vcm and angmom
// include Langevin thermostat forces
// fflag,tflag = 0 for some dimensions in 2d
double mbody[3],tbody[3],fquat[4];
double dtf2 = dtf * 2.0;
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0];
fcm[ibody][1] = all[ibody][1];
fcm[ibody][2] = all[ibody][2];
torque[ibody][0] = all[ibody][3];
torque[ibody][1] = all[ibody][4];
torque[ibody][2] = all[ibody][5];
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];
fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];
torque[ibody][0] = all[ibody][3] + langextra[ibody][3];
torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
// update vcm by 1/2 step