mirror of https://github.com/lammps/lammps.git
112 lines
2.7 KiB
C++
112 lines
2.7 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 FIX_CLASS
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FixStyle(store/state,FixStoreState)
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#else
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#ifndef LMP_FIX_STORE_STATE_H
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#define LMP_FIX_STORE_STATE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixStoreState : public Fix {
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public:
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FixStoreState(class LAMMPS *, int, char **);
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~FixStoreState();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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private:
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int nvalues;
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int *which,*argindex,*value2index;
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char **ids;
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double **values; // archived atom properties
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double *vbuf; // 1d ptr to values
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int comflag;
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double cm[3]; // center of mass
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int kflag,cfv_flag,firstflag;
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int cfv_any; // 1 if any compute/fix/variable specified
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typedef void (FixStoreState::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_id(int);
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void pack_molecule(int);
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void pack_type(int);
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void pack_mass(int);
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void pack_x(int);
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void pack_y(int);
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void pack_z(int);
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void pack_xs(int);
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void pack_ys(int);
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void pack_zs(int);
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void pack_xs_triclinic(int);
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void pack_ys_triclinic(int);
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void pack_zs_triclinic(int);
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void pack_xu(int);
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void pack_yu(int);
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void pack_zu(int);
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void pack_xu_triclinic(int);
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void pack_yu_triclinic(int);
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void pack_zu_triclinic(int);
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void pack_ix(int);
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void pack_iy(int);
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void pack_iz(int);
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void pack_vx(int);
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void pack_vy(int);
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void pack_vz(int);
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void pack_fx(int);
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void pack_fy(int);
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void pack_fz(int);
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void pack_q(int);
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void pack_mux(int);
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void pack_muy(int);
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void pack_muz(int);
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void pack_radius(int);
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void pack_omegax(int);
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void pack_omegay(int);
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void pack_omegaz(int);
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void pack_angmomx(int);
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void pack_angmomy(int);
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void pack_angmomz(int);
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void pack_tqx(int);
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void pack_tqy(int);
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void pack_tqz(int);
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};
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}
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#endif
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#endif
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