git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@255 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/compute_temp_ramp.cpp
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213
src/compute_temp_ramp.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 "mpi.h"
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#include "stdlib.h"
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#include "string.h"
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#include "compute_temp_ramp.h"
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#include "atom.h"
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#include "force.h"
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#include "group.h"
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#include "modify.h"
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#include "fix.h"
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#include "domain.h"
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#include "lattice.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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/* ---------------------------------------------------------------------- */
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ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg < 9) error->all("Illegal compute temp command");
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if (strcmp(arg[3],"vx") == 0) v_dim = 0;
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else if (strcmp(arg[3],"vy") == 0) v_dim = 1;
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else if (strcmp(arg[3],"vz") == 0) v_dim = 2;
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else error->all("Illegal compute temp/ramp command");
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if (v_dim == 0) {
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v_lo = xscale*atof(arg[4]);
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v_hi = xscale*atof(arg[5]);
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} else if (v_dim == 1) {
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v_lo = yscale*atof(arg[4]);
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v_hi = yscale*atof(arg[5]);
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} else if (v_dim == 0) {
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v_lo = zscale*atof(arg[4]);
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v_hi = zscale*atof(arg[5]);
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}
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if (strcmp(arg[6],"x") == 0) coord_dim = 0;
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else if (strcmp(arg[6],"y") == 0) coord_dim = 1;
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else if (strcmp(arg[6],"z") == 0) coord_dim = 2;
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else error->all("Illegal compute temp/ramp command");
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if (coord_dim == 0) {
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coord_lo = xscale*atof(arg[7]);
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coord_hi = xscale*atof(arg[8]);
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} else if (coord_dim == 1) {
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coord_lo = yscale*atof(arg[7]);
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coord_hi = yscale*atof(arg[8]);
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} else if (coord_dim == 2) {
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coord_lo = zscale*atof(arg[7]);
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coord_hi = zscale*atof(arg[8]);
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}
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// parse optional args
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scaleflag = 1;
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int iarg = 9;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"units") == 0) {
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if (iarg+2 > narg) error->all("Illegal compute temp/ramp command");
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if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
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else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
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else error->all("Illegal compute temp/ramp command");
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iarg += 2;
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} else error->all("Illegal compute temp/ramp command");
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}
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// setup scaling
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if (scaleflag && domain->lattice == NULL)
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error->all("Use of compute temp/ramp with undefined lattice");
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if (scaleflag) {
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xscale = domain->lattice->xlattice;
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yscale = domain->lattice->ylattice;
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zscale = domain->lattice->zlattice;
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}
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else xscale = yscale = zscale = 1.0;
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scalar_flag = vector_flag = 1;
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size_vector = 6;
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extensive = 0;
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tempflag = 1;
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vector = new double[6];
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}
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/* ---------------------------------------------------------------------- */
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ComputeTempRamp::~ComputeTempRamp()
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{
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delete [] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempRamp::init()
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{
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fix_dof = 0;
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for (int i = 0; i < modify->nfix; i++)
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fix_dof += modify->fix[i]->dof(igroup);
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recount();
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempRamp::recount()
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{
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double natoms = group->count(igroup);
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dof = force->dimension * natoms;
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dof -= extra_dof + fix_dof;
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if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
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else tfactor = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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double ComputeTempRamp::compute_scalar()
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{
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double fraction,vramp,vtmp[3];
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double **x = atom->x;
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double **v = atom->v;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double t = 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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fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
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fraction = MAX(fraction,0.0);
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fraction = MIN(fraction,1.0);
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vramp = v_lo + fraction*(v_hi - v_lo);
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vtmp[0] = v[i][0];
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vtmp[1] = v[i][1];
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vtmp[2] = v[i][2];
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vtmp[v_dim] -= vramp;
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if (mass)
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t += (vtmp[0]*vtmp[0] + vtmp[1]*vtmp[1] + vtmp[2]*vtmp[2]) *
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mass[type[i]];
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else
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t += (vtmp[0]*vtmp[0] + vtmp[1]*vtmp[1] + vtmp[2]*vtmp[2]) * rmass[i];
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}
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MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
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if (dynamic) recount();
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scalar *= tfactor;
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return scalar;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeTempRamp::compute_vector()
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{
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int i;
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double fraction,vramp,vtmp[3];
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double **x = atom->x;
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double **v = atom->v;
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double *mass = atom->mass;
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double *rmass = atom->rmass;
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int *type = atom->type;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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double massone,t[6];
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for (i = 0; i < 6; i++) t[i] = 0.0;
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for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
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fraction = MAX(fraction,0.0);
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fraction = MIN(fraction,1.0);
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vramp = v_lo + fraction*(v_hi - v_lo);
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vtmp[0] = v[i][0];
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vtmp[1] = v[i][1];
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vtmp[2] = v[i][2];
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vtmp[v_dim] -= vramp;
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if (mass) massone = mass[type[i]];
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else massone = rmass[i];
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t[0] += massone * vtmp[0]*vtmp[0];
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t[1] += massone * vtmp[1]*vtmp[1];
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t[2] += massone * vtmp[2]*vtmp[2];
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t[3] += massone * vtmp[0]*vtmp[1];
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t[4] += massone * vtmp[0]*vtmp[2];
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t[5] += massone * vtmp[1]*vtmp[2];
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}
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MPI_Allreduce(&t,&vector,6,MPI_DOUBLE,MPI_SUM,world);
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for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
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}
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