forked from lijiext/lammps
71 lines
2.1 KiB
C++
71 lines
2.1 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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#ifdef INTEGRATE_CLASS
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IntegrateStyle(respa,Respa)
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#else
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#ifndef LMP_RESPA_H
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#define LMP_RESPA_H
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#include "integrate.h"
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namespace LAMMPS_NS {
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class Respa : public Integrate {
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public:
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// public so Fixes, Pairs, Neighbor can see them
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int nlevels; // number of rRESPA levels
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// 0 = innermost level, nlevels-1 = outermost level
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double *step; // timestep at each level
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int *loop; // sub-cycling factor at each level
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double cutoff[4]; // cutoff[0] and cutoff[1] = between inner and middle
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// cutoff[2] and cutoff[3] = between middle and outer
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// if no middle then 0,1 = 2,3
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int level_bond,level_angle,level_dihedral; // level to compute forces at
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int level_improper,level_pair,level_kspace;
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int level_inner,level_middle,level_outer;
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Respa(class LAMMPS *, int, char **);
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~Respa();
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void init();
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void setup();
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void setup_minimal(int);
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void run(int);
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void cleanup();
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void reset_dt();
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void copy_f_flevel(int);
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void copy_flevel_f(int);
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private:
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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int torqueflag; // zero out arrays every step
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int erforceflag;
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int *newton; // newton flag at each level
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class FixRespa *fix_respa; // Fix to store the force level array
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void recurse(int);
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void force_clear(int);
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void sum_flevel_f();
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};
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}
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#endif
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#endif
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