git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@64 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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/* -----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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 "math.h"
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#include "string.h"
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#include "angle_hybrid.h"
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#include "atom.h"
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#include "neighbor.h"
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#include "domain.h"
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#include "comm.h"
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#include "force.h"
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#include "memory.h"
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#include "error.h"
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#define EXTRA 1000
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/* ----------------------------------------------------------------------
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set all global defaults
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------------------------------------------------------------------------- */
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AngleHybrid::AngleHybrid()
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{
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nstyles = 0;
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}
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/* ----------------------------------------------------------------------
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free all arrays
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------------------------------------------------------------------------- */
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AngleHybrid::~AngleHybrid()
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{
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if (nstyles) {
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for (int i = 0; i < nstyles; i++) delete styles[i];
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delete [] styles;
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for (int i = 0; i < nstyles; i++) delete [] keywords[i];
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delete [] keywords;
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}
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if (allocated) {
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memory->sfree(setflag);
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memory->sfree(map);
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delete [] nanglelist;
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delete [] maxangle;
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for (int i = 0; i < nstyles; i++)
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memory->destroy_2d_int_array(anglelist[i]);
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delete [] anglelist;
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}
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}
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/* ---------------------------------------------------------------------- */
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void AngleHybrid::compute(int eflag, int vflag)
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{
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int i,m,n;
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// save ptrs to original anglelist
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int nanglelist_orig = neighbor->nanglelist;
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int **anglelist_orig = neighbor->anglelist;
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// if this is re-neighbor step, create sub-style anglelists
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// nanglelist[] = length of each sub-style list
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// realloc sub-style anglelist if necessary
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// load sub-style anglelist with 4 values from original anglelist
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if (neighbor->ago == 0) {
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for (m = 0; m < nstyles; m++) nanglelist[m] = 0;
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for (i = 0; i < nanglelist_orig; i++)
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nanglelist[map[anglelist_orig[i][3]]]++;
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for (m = 0; m < nstyles; m++) {
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if (nanglelist[m] > maxangle[m]) {
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memory->destroy_2d_int_array(anglelist[m]);
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maxangle[m] = nanglelist[m] + EXTRA;
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anglelist[m] = (int **)
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memory->create_2d_int_array(maxangle[m],4,"angle_hybrid:anglelist");
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}
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nanglelist[m] = 0;
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}
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for (i = 0; i < nanglelist_orig; i++) {
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m = map[anglelist_orig[i][3]];
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n = nanglelist[m];
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anglelist[m][n][0] = anglelist_orig[i][0];
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anglelist[m][n][1] = anglelist_orig[i][1];
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anglelist[m][n][2] = anglelist_orig[i][2];
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anglelist[m][n][3] = anglelist_orig[i][3];
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nanglelist[m]++;
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}
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}
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// call each sub-style's compute function
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// must set neighbor->anglelist to sub-style anglelist before call
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// accumulate sub-style energy,virial in hybrid's energy,virial
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energy = 0.0;
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if (vflag) for (n = 0; n < 6; n++) virial[n] = 0.0;
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for (m = 0; m < nstyles; m++) {
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if (styles[m] == NULL) continue;
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neighbor->nanglelist = nanglelist[m];
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neighbor->anglelist = anglelist[m];
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styles[m]->compute(eflag,vflag);
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if (eflag) energy += styles[m]->energy;
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if (vflag) for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
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}
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// restore ptrs to original anglelist
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neighbor->nanglelist = nanglelist_orig;
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neighbor->anglelist = anglelist_orig;
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}
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/* ---------------------------------------------------------------------- */
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void AngleHybrid::allocate()
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{
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allocated = 1;
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int n = atom->nangletypes;
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map = (int *) memory->smalloc((n+1)*sizeof(int),"angle:map");
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setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
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for (int i = 1; i <= n; i++) setflag[i] = 0;
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nanglelist = new int[nstyles];
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maxangle = new int[nstyles];
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anglelist = new int**[nstyles];
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for (int m = 0; m < nstyles; m++) maxangle[m] = 0;
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for (int m = 0; m < nstyles; m++) anglelist[m] = NULL;
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}
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/* ----------------------------------------------------------------------
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create one angle style for each arg in list
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------------------------------------------------------------------------- */
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void AngleHybrid::settings(int narg, char **arg)
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{
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nstyles = narg;
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styles = new Angle*[nstyles];
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keywords = new char*[nstyles];
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for (int m = 0; m < nstyles; m++) {
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for (int i = 0; i < m; i++)
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if (strcmp(arg[m],arg[i]) == 0)
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error->all("Angle style hybrid cannot use same angle style twice");
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if (strcmp(arg[m],"hybrid") == 0)
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error->all("Angle style hybrid cannot have hybrid as an argument");
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styles[m] = force->new_angle(arg[m]);
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keywords[m] = new char[strlen(arg[m])+1];
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strcpy(keywords[m],arg[m]);
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}
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}
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/* ----------------------------------------------------------------------
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set coeffs for one type
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---------------------------------------------------------------------- */
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void AngleHybrid::coeff(int which, int narg, char **arg)
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{
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if (!allocated) allocate();
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int ilo,ihi;
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force->bounds(arg[0],atom->nangletypes,ilo,ihi);
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// 2nd arg = angle style name (harmonic, etc)
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int m;
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for (m = 0; m < nstyles; m++)
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if (strcmp(arg[1],keywords[m]) == 0) break;
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if (m == nstyles) error->all("Angle coeff for hybrid has invalid style");
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// set low-level coefficients for each angletype
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// replace 2nd arg with i, call coeff() with no 1st arg
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// if sub-style is NULL for "none", still set setflag
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for (int i = ilo; i <= ihi; i++) {
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sprintf(arg[1],"%d",i);
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map[i] = m;
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if (styles[m]) styles[m]->coeff(which,narg-1,&arg[1]);
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setflag[i] = 1;
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}
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}
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/* ----------------------------------------------------------------------
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return an equilbrium angle length
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------------------------------------------------------------------------- */
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double AngleHybrid::equilibrium_angle(int i)
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{
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return styles[map[i]]->equilibrium_angle(i);
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void AngleHybrid::write_restart(FILE *fp)
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{
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fwrite(&nstyles,sizeof(int),1,fp);
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int n;
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for (int m = 0; m < nstyles; m++) {
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n = strlen(keywords[m]) + 1;
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fwrite(&n,sizeof(int),1,fp);
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fwrite(keywords[m],sizeof(char),n,fp);
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void AngleHybrid::read_restart(FILE *fp)
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{
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allocate();
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int me = comm->me;
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if (me == 0) fread(&nstyles,sizeof(int),1,fp);
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MPI_Bcast(&nstyles,1,MPI_INT,0,world);
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styles = new Angle*[nstyles];
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keywords = new char*[nstyles];
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int n;
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for (int m = 0; m < nstyles; m++) {
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if (me == 0) fread(&n,sizeof(int),1,fp);
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MPI_Bcast(&n,1,MPI_INT,0,world);
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keywords[m] = new char[n];
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if (me == 0) fread(keywords[m],sizeof(char),n,fp);
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MPI_Bcast(keywords[m],n,MPI_CHAR,0,world);
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styles[m] = force->new_angle(keywords[m]);
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}
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}
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/* ---------------------------------------------------------------------- */
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double AngleHybrid::single(int type, int i1, int i2, int i3, double rfactor)
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{
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if (styles[map[type]])
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return styles[map[type]]->single(type,i1,i2,i3,rfactor);
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else return 0.0;
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}
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/* ----------------------------------------------------------------------
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memory usage
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------------------------------------------------------------------------- */
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int AngleHybrid::memory_usage()
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{
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int bytes = 0;
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for (int m = 0; m < nstyles; m++) bytes += maxangle[m]*4 * sizeof(int);
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for (int m = 0; m < nstyles; m++)
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if (styles[m]) bytes += styles[m]->memory_usage();
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return bytes;
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}
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