68 lines
1.6 KiB
C++
68 lines
1.6 KiB
C++
/* -*- 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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#ifdef COMPUTE_CLASS
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ComputeStyle(hma,ComputeHMA)
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#else
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#ifndef LMP_COMPUTE_HMA_H
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#define LMP_COMPUTE_HMA_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeHMA : public Compute {
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public:
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ComputeHMA(class LAMMPS *, int, char **);
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~ComputeHMA();
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void setup();
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void init();
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void init_list(int, class NeighList *);
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void compute_vector();
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void set_arrays(int);
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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double memory_usage();
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private:
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int nmax;
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int atomsingroup;
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char *id_fix;
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char *id_temp;
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double finaltemp;
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class FixStore *fix;
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double boltz, nktv2p, inv_volume;
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double deltaPcap;
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double virial_compute(int);
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static double sumVirial(int n, double* v) {
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double x = 0;
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for (int i=0; i<n; i++) x += v[i];
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return x;
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}
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int computeU, computeP, computeCv;
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class NeighList *list; // half neighbor list
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double **deltaR;
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int returnAnharmonic;
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double uLat, pLat;
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};
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}
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#endif
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#endif
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