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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4031 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-04-23 14:27:54 +00:00
parent 5cec3a60d2
commit effa111836
2 changed files with 27 additions and 2 deletions
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27
src/fix_setforce.cpp
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@ -16,6 +16,8 @@
#include "fix_setforce.h" #include "fix_setforce.h"
#include "atom.h" #include "atom.h"
#include "update.h" #include "update.h"
#include "domain.h"
#include "region.h"
#include "respa.h" #include "respa.h"
#include "input.h" #include "input.h"
#include "variable.h" #include "variable.h"
@ -31,7 +33,7 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) : FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg) Fix(lmp, narg, arg)
{ {
if (narg != 6) error->all("Illegal fix setforce command"); if (narg < 6) error->all("Illegal fix setforce command");
vector_flag = 1; vector_flag = 1;
size_vector = 3; size_vector = 3;
@ -71,6 +73,20 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
zstyle = CONSTANT; zstyle = CONSTANT;
} }
// optional args
iregion = -1;
int iarg = 6;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all("Illegal fix setforce command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) error->all("Fix setforce region ID does not exist");
iarg += 2;
} else error->all("Illegal fix setforce command");
}
force_flag = 0; force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = 0.0; foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
@ -162,6 +178,7 @@ void FixSetForce::min_setup(int vflag)
void FixSetForce::post_force(int vflag) void FixSetForce::post_force(int vflag)
{ {
double **x = atom->x;
double **f = atom->f; double **f = atom->f;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
@ -180,6 +197,10 @@ void FixSetForce::post_force(int vflag)
if (varflag == CONSTANT) { if (varflag == CONSTANT) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
foriginal[0] += f[i][0]; foriginal[0] += f[i][0];
foriginal[1] += f[i][1]; foriginal[1] += f[i][1];
foriginal[2] += f[i][2]; foriginal[2] += f[i][2];
@ -201,6 +222,10 @@ void FixSetForce::post_force(int vflag)
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
if (iregion >= 0 &&
!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
continue;
foriginal[0] += f[i][0]; foriginal[0] += f[i][0];
foriginal[1] += f[i][1]; foriginal[1] += f[i][1];
foriginal[2] += f[i][2]; foriginal[2] += f[i][2];

2
src/fix_setforce.h
View File

@ -40,7 +40,7 @@ class FixSetForce : public Fix {
private: private:
double xvalue,yvalue,zvalue; double xvalue,yvalue,zvalue;
int varflag; int varflag,iregion;
char *xstr,*ystr,*zstr; char *xstr,*ystr,*zstr;
int xvar,yvar,zvar,xstyle,ystyle,zstyle; int xvar,yvar,zvar,xstyle,ystyle,zstyle;
double foriginal[3],foriginal_all[3]; double foriginal[3],foriginal_all[3];