forked from lijiext/lammps
97 lines
2.6 KiB
C++
97 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
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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 "string.h"
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#include "compute_variable_atom.h"
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#include "atom.h"
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#include "input.h"
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#include "variable.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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ComputeVariableAtom::ComputeVariableAtom(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all("Illegal compute variable/atom command");
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// store variable name
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int n = strlen(arg[3]) + 1;
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varname = new char[n];
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strcpy(varname,arg[3]);
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peratom_flag = 1;
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size_peratom = 0;
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nmax = 0;
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result = NULL;
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}
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/* ---------------------------------------------------------------------- */
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ComputeVariableAtom::~ComputeVariableAtom()
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{
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delete [] varname;
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memory->sfree(result);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeVariableAtom::init()
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{
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// set ivariable used by this compute
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ivariable = input->variable->find(varname);
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if (ivariable < 0)
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error->all("Could not find compute variable name");
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// test if variable of correct ATOM type
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}
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/* ---------------------------------------------------------------------- */
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void ComputeVariableAtom::compute_peratom()
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{
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// grow result array if necessary
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if (atom->nlocal > nmax) {
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memory->sfree(result);
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nmax = atom->nmax;
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result = (double *) memory->smalloc(nmax*sizeof(double),
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"compute/variable/atom:result");
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scalar_atom = result;
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}
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// parse variable once to create parse tree
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// evaluate tree for all atoms, will be zero for atoms not in group
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// free parse tree memory stored by Variable
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input->variable->build_parse_tree(ivariable);
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input->variable->evaluate_parse_tree(igroup,result);
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input->variable->free_parse_tree();
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}
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/* ----------------------------------------------------------------------
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memory usage of local atom-based array
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------------------------------------------------------------------------- */
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int ComputeVariableAtom::memory_usage()
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{
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int bytes = nmax * sizeof(double);
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return bytes;
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}
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