lammps/src/compute_angle_local.cpp

/* ----------------------------------------------------------------------
   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 "compute_angle_local.h"
#include "atom.h"
#include "atom_vec.h"
#include "update.h"
#include "domain.h"
#include "force.h"
#include "angle.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;

#define DELTA 10000

/* ---------------------------------------------------------------------- */

ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
  Compute(lmp, narg, arg)
{
  if (narg < 4) error->all("Illegal compute angle/local command");

  if (atom->avec->angles_allow == 0)
    error->all("Compute angle/local used when angles are not allowed");

  local_flag = 1;
  nvalues = narg - 3;
  if (nvalues == 1) size_local_cols = 0;
  else size_local_cols = nvalues;

  tflag = eflag = -1;
  nvalues = 0;

  int i;
  for (int iarg = 3; iarg < narg; iarg++) {
    i = iarg-3;
    if (strcmp(arg[iarg],"theta") == 0) tflag = nvalues++;
    else if (strcmp(arg[iarg],"eng") == 0) eflag = nvalues++;
    else error->all("Invalid keyword in compute angle/local command");
  }

  nmax = 0;
  vector = NULL;
  array = NULL;
}

/* ---------------------------------------------------------------------- */

ComputeAngleLocal::~ComputeAngleLocal()
{
  memory->sfree(vector);
  memory->destroy_2d_double_array(array);
}

/* ---------------------------------------------------------------------- */

void ComputeAngleLocal::init()
{
  if (force->angle == NULL) 
    error->all("No angle style is defined for compute angle/local");

  // do initial memory allocation so that memory_usage() is correct

  ncount = compute_angles(0);
  if (ncount > nmax) reallocate(ncount);
  size_local_rows = ncount;
}

/* ---------------------------------------------------------------------- */

void ComputeAngleLocal::compute_local()
{
  invoked_local = update->ntimestep;

  // count local entries and compute angle info

  ncount = compute_angles(0);
  if (ncount > nmax) reallocate(ncount);
  size_local_rows = ncount;
  ncount = compute_angles(1);
}

/* ----------------------------------------------------------------------
   count angles and compute angle info on this proc
   only count angle once if newton_angle is off
   all atoms in interaction must be in group
   all atoms in interaction must be known to proc
   if angle is deleted (type = 0), do not count
   if angle is turned off (type < 0), still count
   if flag is set, compute requested info about angle
   if angle is turned off (type < 0), energy = 0.0
------------------------------------------------------------------------- */

int ComputeAngleLocal::compute_angles(int flag)
{
  int i,m,n,atom1,atom2,atom3;
  double delx1,dely1,delz1,delx2,dely2,delz2;
  double rsq1,rsq2,r1,r2,c;
  double *tbuf,*ebuf;

  double **x = atom->x;
  int *num_angle = atom->num_angle;
  int **angle_atom1 = atom->angle_atom1;
  int **angle_atom2 = atom->angle_atom2;
  int **angle_atom3 = atom->angle_atom3;
  int **angle_type = atom->angle_type;
  int *tag = atom->tag;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  if (flag) {
    if (nvalues == 1) {
      if (tflag >= 0) tbuf = vector;
      if (eflag >= 0) ebuf = vector;
    } else {
      if (tflag >= 0) tbuf = &array[0][tflag];
      if (eflag >= 0) ebuf = &array[0][eflag];
    }
  }

  Angle *angle = force->angle;
  double PI = 4.0*atan(1.0);

  m = n = 0;
  for (atom2 = 0; atom2 < nlocal; atom2++) {
    if (!(mask[atom2] & groupbit)) continue;
    for (i = 0; i < num_angle[atom2]; i++) {
      if (tag[atom2] != angle_atom2[atom2][i]) continue;
      atom1 = atom->map(angle_atom1[atom2][i]);
      if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
      atom3 = atom->map(angle_atom3[atom2][i]);
      if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
      if (angle_type[atom2][i] == 0) continue;

      if (flag) {
	if (tflag >= 0) {
	  delx1 = x[atom1][0] - x[atom2][0];
	  dely1 = x[atom1][1] - x[atom2][1];
	  delz1 = x[atom1][2] - x[atom2][2];
	  domain->minimum_image(delx1,dely1,delz1);

	  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
	  r1 = sqrt(rsq1);
	  
	  delx2 = x[atom3][0] - x[atom2][0];
	  dely2 = x[atom3][1] - x[atom2][1];
	  delz2 = x[atom3][2] - x[atom2][2];
	  domain->minimum_image(delx2,dely2,delz2);

	  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
	  r2 = sqrt(rsq2);

	  // c = cosine of angle

	  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
	  c /= r1*r2;
	  if (c > 1.0) c = 1.0;
	  if (c < -1.0) c = -1.0;
	  tbuf[n] = 180.0*acos(c)/PI;
	}

	if (eflag >= 0) {
	  if (angle_type[atom2][i] > 0)
	    ebuf[n] = angle->single(angle_type[atom2][i],atom1,atom2,atom3);
	  else ebuf[n] = 0.0;
	}
	n += nvalues;
      }

      m++;
    }
  }

  return m;
}

/* ---------------------------------------------------------------------- */

void ComputeAngleLocal::reallocate(int n)
{
  // grow vector or array and indices array

  while (nmax < n) nmax += DELTA;

  if (nvalues == 1) {
    memory->sfree(vector);
    vector = (double *) memory->smalloc(nmax*sizeof(double),
					"bond/local:vector");
    vector_local = vector;
  } else {
    memory->destroy_2d_double_array(array);
    array = memory->create_2d_double_array(nmax,nvalues,
					   "bond/local:array");
    array_local = array;
  }
}

/* ----------------------------------------------------------------------
   memory usage of local data
------------------------------------------------------------------------- */

double ComputeAngleLocal::memory_usage()
{
  double bytes = nmax*nvalues * sizeof(double);
  return bytes;
}