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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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115
src/fix_heat.cpp
115
src/fix_heat.cpp
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@ -28,12 +28,13 @@
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#include "modify.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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using namespace FixConst;
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enum{CONSTANT,EQUAL};
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enum{CONSTANT,EQUAL,ATOM};
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/* ---------------------------------------------------------------------- */
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@ -54,7 +55,6 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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int n = strlen(&arg[4][2]) + 1;
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hstr = new char[n];
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strcpy(hstr,&arg[4][2]);
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hstyle = EQUAL;
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} else {
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heat_input = atof(arg[4]);
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hstyle = CONSTANT;
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@ -80,6 +80,9 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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}
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scale = 1.0;
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maxatom = 0;
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vheat = NULL;
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}
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/* ---------------------------------------------------------------------- */
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@ -88,6 +91,7 @@ FixHeat::~FixHeat()
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{
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delete [] hstr;
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delete [] idregion;
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memory->destroy(vheat);
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}
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/* ---------------------------------------------------------------------- */
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@ -117,8 +121,9 @@ void FixHeat::init()
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hvar = input->variable->find(hstr);
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if (hvar < 0)
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error->all(FLERR,"Variable name for fix heat does not exist");
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if (!input->variable->equalstyle(hvar))
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error->all(FLERR,"Variable for fix heat is invalid style");
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if (input->variable->equalstyle(hvar)) hstyle = EQUAL;
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else if (input->variable->equalstyle(hvar)) hstyle = ATOM;
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else error->all(FLERR,"Variable for fix heat is invalid style");
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}
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// cannot have 0 atoms in group
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@ -132,17 +137,51 @@ void FixHeat::init()
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void FixHeat::end_of_step()
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{
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int i;
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double heat,ke;
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double vsub[3],vcm[3];
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Region *region = NULL;
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if (iregion >= 0) region = domain->regions[iregion];
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Region *region;
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if (hstyle == EQUAL) {
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double **x = atom->x;
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double **v = atom->v;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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// reallocate vheat array if necessary
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if (hstyle == ATOM && atom->nlocal > maxatom) {
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maxatom = atom->nmax;
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memory->destroy(vheat);
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memory->create(vheat,maxatom,"heat:vheat");
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}
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if (hstyle != CONSTANT) {
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modify->clearstep_compute();
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heat_input = input->variable->compute_equal(hvar);
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if (hstyle == EQUAL) heat_input = input->variable->compute_equal(hvar);
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else {
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input->variable->compute_atom(hvar,igroup,vheat,1,0);
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double mine = 0.0;
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if (iregion < 0) {
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) mine += vheat[i];
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} else {
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region = domain->regions[iregion];
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
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mine += vheat[i];
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}
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MPI_Allreduce(&mine,&heat_input,1,MPI_DOUBLE,MPI_SUM,world);
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}
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modify->addstep_compute(update->ntimestep + nevery);
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}
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// vcm = center-of-mass velocity of scaled atoms
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// scale = velocity scale factor to accomplish eflux change in energy
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// vsub = ??? // NOTE: document this?
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if (iregion < 0) {
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heat = heat_input*nevery*update->dt*force->ftm2v;
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ke = group->ke(igroup)*force->ftm2v;
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@ -160,29 +199,53 @@ void FixHeat::end_of_step()
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if (escale < 0.0) error->all(FLERR,"Fix heat kinetic energy went negative");
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scale = sqrt(escale);
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// NOTE: if hstyle = ATOM, do something different to compute vsub ??
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vsub[0] = (scale-1.0) * vcm[0];
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vsub[1] = (scale-1.0) * vcm[1];
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vsub[2] = (scale-1.0) * vcm[2];
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double **x = atom->x;
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double **v = atom->v;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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// add heat via scale factor on velocities for CONSTANT and EQUAL cases
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if (iregion < 0) {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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if (hstyle != ATOM) {
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if (iregion < 0) {
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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} else {
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region = domain->regions[iregion];
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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}
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// add heat via per-atom scale factor on velocities for ATOM case
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} else {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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if (iregion < 0) {
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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scale = 0.0; // NOTE: set to per-atom value
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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} else {
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region = domain->regions[iregion];
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
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scale = 0.0; // NOTE: set to per-atom value
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v[i][0] = scale*v[i][0] - vsub[0];
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v[i][1] = scale*v[i][1] - vsub[1];
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v[i][2] = scale*v[i][2] - vsub[2];
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}
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}
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}
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}
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@ -190,5 +253,7 @@ void FixHeat::end_of_step()
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double FixHeat::compute_scalar()
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{
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// NOTE: what should this be for per-atom case?
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return scale;
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}
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@ -41,6 +41,9 @@ class FixHeat : public Fix {
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char *idregion;
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char *hstr;
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int hstyle,hvar;
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int maxatom;
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double *vheat;
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};
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}
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