git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3727 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/angle.cpp
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src/angle.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 "math.h"
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#include "angle.h"
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#include "atom.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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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
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{
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energy = 0.0;
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allocated = 0;
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PI = 4.0*atan(1.0);
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THIRD = 1.0/3.0;
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maxeatom = maxvatom = 0;
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eatom = NULL;
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vatom = NULL;
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}
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/* ---------------------------------------------------------------------- */
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Angle::~Angle()
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{
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memory->sfree(eatom);
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memory->destroy_2d_double_array(vatom);
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}
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/* ----------------------------------------------------------------------
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check if all coeffs are set
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------------------------------------------------------------------------- */
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void Angle::init()
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{
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if (!allocated) error->all("Angle coeffs are not set");
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for (int i = 1; i <= atom->nangletypes; i++)
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if (setflag[i] == 0) error->all("All angle coeffs are not set");
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}
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/* ----------------------------------------------------------------------
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setup for energy, virial computation
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see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
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------------------------------------------------------------------------- */
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void Angle::ev_setup(int eflag, int vflag)
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{
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int i,n;
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evflag = 1;
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eflag_either = eflag;
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eflag_global = eflag % 2;
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eflag_atom = eflag / 2;
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vflag_either = vflag;
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vflag_global = vflag % 4;
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vflag_atom = vflag / 4;
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// reallocate per-atom arrays if necessary
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if (eflag_atom && atom->nmax > maxeatom) {
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maxeatom = atom->nmax;
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memory->sfree(eatom);
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eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"bond:eatom");
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}
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if (vflag_atom && atom->nmax > maxvatom) {
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maxvatom = atom->nmax;
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memory->destroy_2d_double_array(vatom);
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vatom = memory->create_2d_double_array(maxvatom,6,"bond:vatom");
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}
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// zero accumulators
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if (eflag_global) energy = 0.0;
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if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
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if (eflag_atom) {
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n = atom->nlocal;
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if (force->newton_bond) n += atom->nghost;
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for (i = 0; i < n; i++) eatom[i] = 0.0;
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}
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if (vflag_atom) {
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n = atom->nlocal;
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if (force->newton_bond) n += atom->nghost;
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for (i = 0; i < n; i++) {
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vatom[i][0] = 0.0;
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vatom[i][1] = 0.0;
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vatom[i][2] = 0.0;
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vatom[i][3] = 0.0;
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vatom[i][4] = 0.0;
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vatom[i][5] = 0.0;
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}
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}
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}
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/* ----------------------------------------------------------------------
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tally energy and virial into global and per-atom accumulators
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virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
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------------------------------------------------------------------------- */
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void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
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double eangle, double *f1, double *f3,
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double delx1, double dely1, double delz1,
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double delx2, double dely2, double delz2)
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{
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double eanglethird,v[6];
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if (eflag_either) {
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if (eflag_global) {
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if (newton_bond) energy += eangle;
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else {
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eanglethird = THIRD*eangle;
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if (i < nlocal) energy += eanglethird;
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if (j < nlocal) energy += eanglethird;
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if (k < nlocal) energy += eanglethird;
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}
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}
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if (eflag_atom) {
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eanglethird = THIRD*eangle;
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if (newton_bond || i < nlocal) eatom[i] += eanglethird;
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if (newton_bond || j < nlocal) eatom[j] += eanglethird;
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if (newton_bond || k < nlocal) eatom[k] += eanglethird;
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}
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}
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if (vflag_either) {
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v[0] = delx1*f1[0] + delx2*f3[0];
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v[1] = dely1*f1[1] + dely2*f3[1];
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v[2] = delz1*f1[2] + delz2*f3[2];
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v[3] = delx1*f1[1] + delx2*f3[1];
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v[4] = delx1*f1[2] + delx2*f3[2];
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v[5] = dely1*f1[2] + dely2*f3[2];
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if (vflag_global) {
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if (newton_bond) {
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virial[0] += v[0];
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virial[1] += v[1];
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virial[2] += v[2];
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virial[3] += v[3];
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virial[4] += v[4];
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virial[5] += v[5];
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} else {
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if (i < nlocal) {
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virial[0] += THIRD*v[0];
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virial[1] += THIRD*v[1];
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virial[2] += THIRD*v[2];
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virial[3] += THIRD*v[3];
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virial[4] += THIRD*v[4];
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virial[5] += THIRD*v[5];
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}
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if (j < nlocal) {
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virial[0] += THIRD*v[0];
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virial[1] += THIRD*v[1];
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virial[2] += THIRD*v[2];
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virial[3] += THIRD*v[3];
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virial[4] += THIRD*v[4];
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virial[5] += THIRD*v[5];
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}
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if (k < nlocal) {
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virial[0] += THIRD*v[0];
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virial[1] += THIRD*v[1];
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virial[2] += THIRD*v[2];
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virial[3] += THIRD*v[3];
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virial[4] += THIRD*v[4];
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virial[5] += THIRD*v[5];
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}
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}
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}
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if (vflag_atom) {
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if (newton_bond || i < nlocal) {
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vatom[i][0] += THIRD*v[0];
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vatom[i][1] += THIRD*v[1];
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vatom[i][2] += THIRD*v[2];
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vatom[i][3] += THIRD*v[3];
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vatom[i][4] += THIRD*v[4];
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vatom[i][5] += THIRD*v[5];
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}
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if (newton_bond || j < nlocal) {
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vatom[j][0] += THIRD*v[0];
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vatom[j][1] += THIRD*v[1];
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vatom[j][2] += THIRD*v[2];
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vatom[j][3] += THIRD*v[3];
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vatom[j][4] += THIRD*v[4];
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vatom[j][5] += THIRD*v[5];
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}
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if (newton_bond || k < nlocal) {
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vatom[k][0] += THIRD*v[0];
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vatom[k][1] += THIRD*v[1];
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vatom[k][2] += THIRD*v[2];
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vatom[k][3] += THIRD*v[3];
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vatom[k][4] += THIRD*v[4];
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vatom[k][5] += THIRD*v[5];
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double Angle::memory_usage()
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{
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double bytes = maxeatom * sizeof(double);
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bytes += maxvatom*6 * sizeof(double);
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return bytes;
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}
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