git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4028 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
269
src/fix_setforce.cpp
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269
src/fix_setforce.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "stdlib.h"
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#include "fix_setforce.h"
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#include "atom.h"
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#include "update.h"
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#include "respa.h"
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#include "input.h"
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#include "variable.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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enum{NONE,CONSTANT,EQUAL,ATOM};
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/* ---------------------------------------------------------------------- */
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FixSetForce::FixSetForce(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 setforce command");
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vector_flag = 1;
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size_vector = 3;
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global_freq = 1;
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extvector = 1;
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xstr = ystr = zstr = NULL;
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if (strstr(arg[3],"v_") == arg[3]) {
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int n = strlen(&arg[3][2]) + 1;
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xstr = new char[n];
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strcpy(xstr,&arg[3][2]);
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} else if (strcmp(arg[3],"NULL") == 0) {
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xstyle = NONE;
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} else {
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xvalue = atof(arg[3]);
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xstyle = CONSTANT;
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}
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if (strstr(arg[4],"v_") == arg[4]) {
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int n = strlen(&arg[4][2]) + 1;
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ystr = new char[n];
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strcpy(ystr,&arg[4][2]);
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} else if (strcmp(arg[4],"NULL") == 0) {
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ystyle = NONE;
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} else {
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yvalue = atof(arg[4]);
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ystyle = CONSTANT;
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}
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if (strstr(arg[5],"v_") == arg[5]) {
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int n = strlen(&arg[5][2]) + 1;
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zstr = new char[n];
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strcpy(zstr,&arg[5][2]);
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} else if (strcmp(arg[5],"NULL") == 0) {
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zstyle = NONE;
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} else {
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zvalue = atof(arg[5]);
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zstyle = CONSTANT;
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}
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force_flag = 0;
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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maxatom = 0;
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sforce = NULL;
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}
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/* ---------------------------------------------------------------------- */
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FixSetForce::~FixSetForce()
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{
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delete [] xstr;
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delete [] ystr;
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delete [] zstr;
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memory->destroy_2d_double_array(sforce);
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}
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/* ---------------------------------------------------------------------- */
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int FixSetForce::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::init()
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{
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// check variables
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if (xstr) {
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xvar = input->variable->find(xstr);
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if (xvar < 0) error->all("Variable name for fix setforce does not exist");
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if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
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else if (input->variable->atomstyle(xvar)) xstyle = ATOM;
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else error->all("Variable for fix setforce is invalid style");
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}
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if (ystr) {
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yvar = input->variable->find(ystr);
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if (yvar < 0) error->all("Variable name for fix setforce does not exist");
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if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
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else if (input->variable->atomstyle(yvar)) ystyle = ATOM;
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else error->all("Variable for fix setforce is invalid style");
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}
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if (zstr) {
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zvar = input->variable->find(zstr);
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if (zvar < 0) error->all("Variable name for fix setforce does not exist");
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if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
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else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
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else error->all("Variable for fix setforce is invalid style");
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}
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if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
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varflag = ATOM;
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else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)
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varflag = EQUAL;
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else varflag = CONSTANT;
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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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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::setup(int vflag)
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{
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if (strcmp(update->integrate_style,"verlet") == 0)
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post_force(vflag);
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else
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for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
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((Respa *) update->integrate)->copy_flevel_f(ilevel);
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post_force_respa(vflag,ilevel,0);
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((Respa *) update->integrate)->copy_f_flevel(ilevel);
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::min_setup(int vflag)
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{
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::post_force(int vflag)
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{
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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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// reallocate sforce array if necessary
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if (varflag == ATOM && nlocal > maxatom) {
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maxatom = atom->nmax;
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memory->destroy_2d_double_array(sforce);
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sforce = memory->create_2d_double_array(maxatom,3,"setforce:sforce");
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}
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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force_flag = 0;
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if (varflag == CONSTANT) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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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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if (xstyle) f[i][0] = xvalue;
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if (ystyle) f[i][1] = yvalue;
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if (zstyle) f[i][2] = zvalue;
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}
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} else {
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if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
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else if (xstyle == ATOM)
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input->variable->compute_atom(xvar,igroup,&sforce[0][0],3,0);
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if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
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else if (ystyle == ATOM)
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input->variable->compute_atom(yvar,igroup,&sforce[0][1],3,0);
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if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
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else if (zstyle == ATOM)
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input->variable->compute_atom(zvar,igroup,&sforce[0][2],3,0);
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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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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if (xstyle == ATOM) f[i][0] = sforce[i][0];
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else if (xstyle) f[i][0] = xvalue;
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if (ystyle == ATOM) f[i][1] = sforce[i][1];
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else if (ystyle) f[i][1] = yvalue;
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if (zstyle == ATOM) f[i][2] = sforce[i][2];
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else if (zstyle) f[i][2] = zvalue;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::post_force_respa(int vflag, int ilevel, int iloop)
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{
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// set force to desired value on outermost level, 0.0 on other levels
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if (ilevel == nlevels_respa-1) post_force(vflag);
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else {
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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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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (xstyle) f[i][0] = 0.0;
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if (ystyle) f[i][1] = 0.0;
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if (zstyle) f[i][2] = 0.0;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixSetForce::min_post_force(int vflag)
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{
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post_force(vflag);
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}
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/* ----------------------------------------------------------------------
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return components of total force on fix group before force was changed
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------------------------------------------------------------------------- */
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double FixSetForce::compute_vector(int n)
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{
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// only sum across procs one time
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if (force_flag == 0) {
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MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
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force_flag = 1;
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}
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return foriginal_all[n];
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}
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/* ----------------------------------------------------------------------
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memory usage of local atom-based array
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------------------------------------------------------------------------- */
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double FixSetForce::memory_usage()
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{
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double bytes = 0.0;
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if (varflag == ATOM) bytes = atom->nmax*3 * sizeof(double);
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return bytes;
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}
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