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lammps/src/MOLECULE/dihedral_hybrid.cpp
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dihedral_hybrid.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.
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "dihedral_hybrid.h"
#include "atom.h"
#include "neighbor.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define EXTRA 1000
/* ---------------------------------------------------------------------- */
DihedralHybrid::DihedralHybrid(LAMMPS *lmp) : Dihedral(lmp)
{
nstyles = 0;
}
/* ---------------------------------------------------------------------- */
DihedralHybrid::~DihedralHybrid()
{
if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i];
delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords;
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(map);
delete [] ndihedrallist;
delete [] maxdihedral;
for (int i = 0; i < nstyles; i++)
memory->destroy(dihedrallist[i]);
delete [] dihedrallist;
}
}
/* ---------------------------------------------------------------------- */
void DihedralHybrid::compute(int eflag, int vflag)
{
int i,j,m,n;
// save ptrs to original dihedrallist
int ndihedrallist_orig = neighbor->ndihedrallist;
int **dihedrallist_orig = neighbor->dihedrallist;
// if this is re-neighbor step, create sub-style dihedrallists
// ndihedrallist[] = length of each sub-style list
// realloc sub-style dihedrallist if necessary
// load sub-style dihedrallist with 5 values from original dihedrallist
if (neighbor->ago == 0) {
for (m = 0; m < nstyles; m++) ndihedrallist[m] = 0;
for (i = 0; i < ndihedrallist_orig; i++) {
m = map[dihedrallist_orig[i][4]];
if (m >= 0) ndihedrallist[m]++;
}
for (m = 0; m < nstyles; m++) {
if (ndihedrallist[m] > maxdihedral[m]) {
memory->destroy(dihedrallist[m]);
maxdihedral[m] = ndihedrallist[m] + EXTRA;
memory->create(dihedrallist[m],maxdihedral[m],5,
"dihedral_hybrid:dihedrallist");
}
ndihedrallist[m] = 0;
}
for (i = 0; i < ndihedrallist_orig; i++) {
m = map[dihedrallist_orig[i][4]];
if (m < 0) continue;
n = ndihedrallist[m];
dihedrallist[m][n][0] = dihedrallist_orig[i][0];
dihedrallist[m][n][1] = dihedrallist_orig[i][1];
dihedrallist[m][n][2] = dihedrallist_orig[i][2];
dihedrallist[m][n][3] = dihedrallist_orig[i][3];
dihedrallist[m][n][4] = dihedrallist_orig[i][4];
ndihedrallist[m]++;
}
}
// call each sub-style's compute function
// set neighbor->dihedrallist to sub-style dihedrallist before call
// accumulate sub-style global/peratom energy/virial in hybrid
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
for (m = 0; m < nstyles; m++) {
neighbor->ndihedrallist = ndihedrallist[m];
neighbor->dihedrallist = dihedrallist[m];
styles[m]->compute(eflag,vflag);
if (eflag_global) energy += styles[m]->energy;
if (vflag_global)
for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
if (eflag_atom) {
n = atom->nlocal;
if (force->newton_bond) n += atom->nghost;
double *eatom_substyle = styles[m]->eatom;
for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
}
if (vflag_atom) {
n = atom->nlocal;
if (force->newton_bond) n += atom->nghost;
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
}
}
// restore ptrs to original dihedrallist
neighbor->ndihedrallist = ndihedrallist_orig;
neighbor->dihedrallist = dihedrallist_orig;
}
/* ---------------------------------------------------------------------- */
void DihedralHybrid::allocate()
{
allocated = 1;
int n = atom->ndihedraltypes;
memory->create(map,n+1,"dihedral:map");
memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
ndihedrallist = new int[nstyles];
maxdihedral = new int[nstyles];
dihedrallist = new int**[nstyles];
for (int m = 0; m < nstyles; m++) maxdihedral[m] = 0;
for (int m = 0; m < nstyles; m++) dihedrallist[m] = NULL;
}
/* ----------------------------------------------------------------------
create one dihedral style for each arg in list
------------------------------------------------------------------------- */
void DihedralHybrid::settings(int narg, char **arg)
{
nstyles = narg;
styles = new Dihedral*[nstyles];
keywords = new char*[nstyles];
int dummy;
for (int m = 0; m < nstyles; m++) {
for (int i = 0; i < m; i++)
if (strcmp(arg[m],arg[i]) == 0)
error->all(FLERR,"Dihedral style hybrid cannot use "
"same dihedral style twice");
if (strcmp(arg[m],"hybrid") == 0)
error->all(FLERR,
"Dihedral style hybrid cannot have hybrid as an argument");
if (strcmp(arg[m],"none") == 0)
error->all(FLERR,"Dihedral style hybrid cannot have none as an argument");
styles[m] = force->new_dihedral(arg[m],lmp->suffix,dummy);
keywords[m] = new char[strlen(arg[m])+1];
strcpy(keywords[m],arg[m]);
}
}
/* ----------------------------------------------------------------------
set coeffs for one type
---------------------------------------------------------------------- */
void DihedralHybrid::coeff(int narg, char **arg)
{
if (!allocated) allocate();
int ilo,ihi;
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
// 2nd arg = dihedral sub-style name
// allow for "none" or "skip" as valid sub-style name
int m;
for (m = 0; m < nstyles; m++)
if (strcmp(arg[1],keywords[m]) == 0) break;
int none = 0;
int skip = 0;
if (m == nstyles) {
if (strcmp(arg[1],"none") == 0) none = 1;
else if (strcmp(arg[1],"skip") == 0) none = skip = 1;
else error->all(FLERR,"Dihedral coeff for hybrid has invalid style");
}
// move 1st arg to 2nd arg
// just copy ptrs, since arg[] points into original input line
arg[1] = arg[0];
// invoke sub-style coeff() starting with 1st arg
if (!none) styles[m]->coeff(narg-1,&arg[1]);
// set setflag and which type maps to which sub-style
// if sub-style is skip: auxiliary class2 setting in data file so ignore
// if sub-style is none and not skip: set hybrid setflag, wipe out map
for (int i = ilo; i <= ihi; i++) {
if (skip) continue;
else if (none) {
setflag[i] = 1;
map[i] = -1;
} else {
setflag[i] = styles[m]->setflag[i];
map[i] = m;
}
}
}
/* ---------------------------------------------------------------------- */
void DihedralHybrid::init_style()
{
for (int m = 0; m < nstyles; m++)
if (styles[m]) styles[m]->init_style();
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void DihedralHybrid::write_restart(FILE *fp)
{
fwrite(&nstyles,sizeof(int),1,fp);
int n;
for (int m = 0; m < nstyles; m++) {
n = strlen(keywords[m]) + 1;
fwrite(&n,sizeof(int),1,fp);
fwrite(keywords[m],sizeof(char),n,fp);
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void DihedralHybrid::read_restart(FILE *fp)
{
int me = comm->me;
if (me == 0) fread(&nstyles,sizeof(int),1,fp);
MPI_Bcast(&nstyles,1,MPI_INT,0,world);
styles = new Dihedral*[nstyles];
keywords = new char*[nstyles];
allocate();
int n,dummy;
for (int m = 0; m < nstyles; m++) {
if (me == 0) fread(&n,sizeof(int),1,fp);
MPI_Bcast(&n,1,MPI_INT,0,world);
keywords[m] = new char[n];
if (me == 0) fread(keywords[m],sizeof(char),n,fp);
MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
styles[m] = force->new_dihedral(keywords[m],lmp->suffix,dummy);
}
}
/* ----------------------------------------------------------------------
memory usage
------------------------------------------------------------------------- */
double DihedralHybrid::memory_usage()
{
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
for (int m = 0; m < nstyles; m++) bytes += maxdihedral[m]*5 * sizeof(int);
for (int m = 0; m < nstyles; m++)
if (styles[m]) bytes += styles[m]->memory_usage();
return bytes;
}
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