forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3028 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
33d2c0dbe9
commit
cbdd9523d4
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@ -16,6 +16,8 @@
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#include "fix_add_force.h"
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "region.h"
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#include "respa.h"
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#include "error.h"
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@ -26,7 +28,7 @@ using namespace LAMMPS_NS;
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FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 6) error->all("Illegal fix addforce command");
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if (narg < 6) error->all("Illegal fix addforce command");
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scalar_flag = 1;
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vector_flag = 1;
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@ -39,6 +41,20 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
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yvalue = atof(arg[4]);
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zvalue = atof(arg[5]);
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// optional args
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iregion = -1;
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int iarg = 6;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"region") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix addforce command");
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1) error->all("Fix addforce region ID does not exist");
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iarg += 2;
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}
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}
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force_flag = 0;
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foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
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}
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@ -100,6 +116,10 @@ void FixAddForce::post_force(int vflag)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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foriginal[0] -= xvalue*x[i][0] + yvalue*x[i][1] + zvalue*x[i][2];
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foriginal[1] += f[i][0];
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foriginal[2] += f[i][1];
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@ -32,6 +32,7 @@ class FixAddForce : public Fix {
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double compute_vector(int);
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private:
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int iregion;
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double xvalue,yvalue,zvalue;
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double foriginal[4],foriginal_all[4];
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int force_flag;
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@ -17,6 +17,8 @@
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#include "fix_ave_force.h"
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "region.h"
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#include "respa.h"
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#include "error.h"
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@ -27,7 +29,7 @@ using namespace LAMMPS_NS;
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FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 6) error->all("Illegal fix aveforce command");
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if (narg < 6) error->all("Illegal fix aveforce command");
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vector_flag = 1;
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size_vector = 3;
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@ -42,7 +44,22 @@ FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
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if (strcmp(arg[5],"NULL") == 0) zflag = 0;
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else zvalue = atof(arg[5]);
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foriginal_all[0] = foriginal_all[1] = foriginal_all[2] = 0.0;
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// optional args
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iregion = -1;
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int iarg = 6;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"region") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix aveforce command");
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1) error->all("Fix aveforce region ID does not exist");
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iarg += 2;
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}
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}
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foriginal_all[0] = foriginal_all[1] =
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foriginal_all[2] = foriginal_all[3] = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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@ -62,16 +79,6 @@ void FixAveForce::init()
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{
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if (strcmp(update->integrate_style,"respa") == 0)
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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// ncount = total # of atoms in group
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int count = 0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) count++;
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MPI_Allreduce(&count,&ncount,1,MPI_INT,MPI_SUM,world);
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}
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/* ---------------------------------------------------------------------- */
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@ -101,24 +108,34 @@ void FixAveForce::post_force(int vflag)
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{
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// sum forces on participating atoms
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double **x = atom->x;
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double foriginal[3];
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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double foriginal[4];
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foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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foriginal[0] += f[i][0];
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foriginal[1] += f[i][1];
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foriginal[2] += f[i][2];
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foriginal[3] += 1.0;
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}
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// average the force on participating atoms
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// add in requested amount
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MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
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int ncount = static_cast<int> (foriginal_all[3]);
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if (ncount == 0) return;
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double fave[3];
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fave[0] = foriginal_all[0]/ncount + xvalue;
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fave[1] = foriginal_all[1]/ncount + yvalue;
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@ -129,6 +146,10 @@ void FixAveForce::post_force(int vflag)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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if (xflag) f[i][0] = fave[0];
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if (yflag) f[i][1] = fave[1];
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if (zflag) f[i][2] = fave[2];
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@ -144,21 +165,31 @@ void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop)
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if (ilevel == nlevels_respa-1) post_force(vflag);
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else {
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double **x = atom->x;
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double **f = atom->f;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double foriginal[3];
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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double foriginal[4];
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foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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foriginal[0] += f[i][0];
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foriginal[1] += f[i][1];
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foriginal[2] += f[i][2];
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foriginal[3] += 1.0;
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}
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MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
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int ncount = static_cast<int> (foriginal_all[3]);
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if (ncount == 0) return;
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double fave[3];
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fave[0] = foriginal_all[0]/ncount;
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fave[1] = foriginal_all[1]/ncount;
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@ -166,6 +197,10 @@ void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (iregion >= 0 &&
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!domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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continue;
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if (xflag) f[i][0] = fave[0];
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if (yflag) f[i][1] = fave[1];
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if (zflag) f[i][2] = fave[2];
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@ -31,10 +31,9 @@ class FixAveForce : public Fix {
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double compute_vector(int);
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private:
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int xflag,yflag,zflag;
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int xflag,yflag,zflag,iregion;
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double xvalue,yvalue,zvalue;
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double foriginal_all[3];
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int ncount;
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double foriginal_all[4];
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int nlevels_respa;
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};
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