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lammps/src/MISC/compute_ti.cpp
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compute_ti.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Sai Jayaraman (University of Notre Dame)
------------------------------------------------------------------------- */
#include <mpi.h>
#include "atom.h"
#include <string.h>
#include "compute_ti.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "force.h"
#include "pair.h"
#include "kspace.h"
#include "input.h"
#include "variable.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{PAIR,TAIL,KSPACE};
/* ---------------------------------------------------------------------- */
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), nterms(0), which(NULL), ivar1(NULL), ivar2(NULL),
ilo(NULL), ihi(NULL), var1(NULL), var2(NULL), pptr(NULL), pstyle(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal compute ti command");
peflag = 1;
peratom_flag = 1;
peatomflag = 1;
scalar_flag = 1;
extscalar = 1;
timeflag = 1;
// terms come in triplets
// changed to quadruplets to include atom type
nterms = (narg-3) / 4;
if (narg != 4*nterms + 3) error->all(FLERR,"Illegal compute ti command");
which = new int[nterms];
ivar1 = new int[nterms];
ivar2 = new int[nterms];
ilo = new int[nterms];
ihi = new int[nterms];
var1 = new char*[nterms];
var2 = new char*[nterms];
pptr = new Pair*[nterms];
pstyle = new char*[nterms];
for (int m = 0; m < nterms; m++) pstyle[m] = NULL;
// parse keywords
nterms = 0;
int iarg = 3;
while (iarg < narg) {
if (iarg+4 > narg) error->all(FLERR,"Illegal compute ti command");
if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;
else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
else which[nterms] = PAIR;
int n = strlen(arg[iarg]) + 1;
pstyle[nterms] = new char[n];
strcpy(pstyle[nterms],arg[iarg]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,ilo[nterms],ihi[nterms]);
iarg += 1;
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
var1[nterms] = new char[n];
strcpy(var1[nterms],&arg[iarg+1][2]);
} else error->all(FLERR,"Illegal compute ti command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
var2[nterms] = new char[n];
strcpy(var2[nterms],&arg[iarg+2][2]);
} else error->all(FLERR,"Illegal compute ti command");
nterms++;
iarg += 3;
}
}
/* --------------------------------------------------------------------- */
ComputeTI::~ComputeTI()
{
for (int m = 0; m < nterms; m++) {
delete [] var1[m];
delete [] var2[m];
delete [] pstyle[m];
}
delete [] which;
delete [] ivar1;
delete [] ivar2;
delete [] var1;
delete [] var2;
delete [] ilo;
delete [] ihi;
delete [] pptr;
delete [] pstyle;
}
/* --------------------------------------------------------------------- */
void ComputeTI::init()
{
// setup and error checks
for (int m = 0; m < nterms; m++) {
ivar1[m] = input->variable->find(var1[m]);
ivar2[m] = input->variable->find(var2[m]);
if (ivar1[m] < 0 || ivar2[m] < 0)
error->all(FLERR,"Variable name for compute ti does not exist");
if (!input->variable->equalstyle(ivar1[m]) ||
!input->variable->equalstyle(ivar2[m]))
error->all(FLERR,"Variable for compute ti is invalid style");
if (which[m] == PAIR) {
pptr[m] = force->pair_match(pstyle[m],1);
if (pptr[m] == NULL)
error->all(FLERR,"Compute ti pair style does not exist");
} else if (which[m] == TAIL) {
if (force->pair == NULL || force->pair->tail_flag == 0)
error->all(FLERR,"Compute ti tail when pair style does not "
"compute tail corrections");
} else if (which[m] == KSPACE) {
if (force->kspace == NULL)
error->all(FLERR,"Compute ti kspace style does not exist");
}
}
}
/* --------------------------------------------------------------------- */
double ComputeTI::compute_scalar()
{
double eng,engall,value1,value2;
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
const int nlocal = atom->nlocal;
const int * const type = atom->type;
double dUdl = 0.0;
for (int m = 0; m < nterms; m++) {
int total_flag = 0;
if ((ihi[m]-ilo[m])==atom->ntypes) total_flag = 1;
eng = 0.0;
value1 = input->variable->compute_equal(ivar1[m]);
value2 = input->variable->compute_equal(ivar2[m]);
if (value1 == 0.0) continue;
if (which[m] == PAIR) {
if (total_flag) {
eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
else {
int npair = nlocal;
double *eatom = pptr[m]->eatom;
if (force->newton_pair) npair += atom->nghost;
for (int i = 0; i < npair; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
dUdl += engall/value1 * value2;
} else if (which[m] == TAIL) {
double vol = domain->xprd*domain->yprd*domain->zprd;
if (total_flag)
eng = force->pair->etail / vol;
else {
eng = 0;
for (int it = 1; it <= atom->ntypes; it++) {
int jt;
if ((it >= ilo[m])&&(it <=ihi[m])) jt = it;
else jt = ilo[m];
for (; jt <=ihi[m];jt++) {
if ((force->pair->tail_flag)&&(force->pair->setflag[it][jt])) {
force->pair->init_one(it,jt);
eng += force->pair->etail_ij;
}
if (it !=jt) eng += force->pair->etail_ij;
}
}
eng /= vol;
}
dUdl += eng/value1 * value2;
} else if (which[m] == KSPACE) {
if (total_flag)
eng = force->kspace->energy;
else {
double *eatom = force->kspace->eatom;
for(int i = 0; i < nlocal; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
eng = engall;
}
dUdl += eng/value1 * value2;
}
}
scalar = dUdl;
return scalar;
}
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