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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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23
src/fix_set_force.cpp
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@ -28,6 +28,10 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all("Illegal fix setforce command");
vector_flag = 1;
size_vector = 3;
scalar_vector_freq = 1;
flagx = flagy = flagz = 1;
if (strcmp(arg[3],"NULL") == 0) flagx = 0;
else xvalue = atof(arg[3]);
@ -86,6 +90,7 @@ void FixSetForce::post_force(int vflag)
int nlocal = atom->nlocal;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
force_flag = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -111,6 +116,7 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int iloop)
int nlocal = atom->nlocal;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
force_flag = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
@ -132,15 +138,16 @@ void FixSetForce::min_post_force(int vflag)
}
/* ----------------------------------------------------------------------
allow setforce values to be printed with thermo output
n = 1,2,3 = components of total force on fix group before reset
return components of total force on fix group before reset
------------------------------------------------------------------------- */
double FixSetForce::thermo(int n)
double FixSetForce::compute_vector(int n)
{
if (n >= 1 && n <= 3) {
double ftotal;
MPI_Allreduce(&foriginal[n-1],&ftotal,1,MPI_DOUBLE,MPI_SUM,world);
return ftotal;
} else return 0.0;
// only sum across procs one time
if (force_flag == 0) {
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
force_flag = 1;
}
return foriginal_all[n];
}