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lammps/src/fix_store_state.h
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fix_store_state.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(store/state,FixStoreState)
#else
#ifndef LMP_FIX_STORE_STATE_H
#define LMP_FIX_STORE_STATE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixStoreState : public Fix {
public:
FixStoreState(class LAMMPS *, int, char **);
~FixStoreState();
int setmask();
void init();
void setup(int);
void end_of_step();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
private:
int nvalues;
int *which,*argindex,*value2index;
char **ids;
double **values; // archived atom properties
double *vbuf; // 1d ptr to values
int comflag;
double cm[3]; // center of mass
int kflag,cfv_flag,firstflag;
int cfv_any; // 1 if any compute/fix/variable specified
typedef void (FixStoreState::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_id(int);
void pack_molecule(int);
void pack_type(int);
void pack_mass(int);
void pack_x(int);
void pack_y(int);
void pack_z(int);
void pack_xs(int);
void pack_ys(int);
void pack_zs(int);
void pack_xs_triclinic(int);
void pack_ys_triclinic(int);
void pack_zs_triclinic(int);
void pack_xu(int);
void pack_yu(int);
void pack_zu(int);
void pack_xu_triclinic(int);
void pack_yu_triclinic(int);
void pack_zu_triclinic(int);
void pack_ix(int);
void pack_iy(int);
void pack_iz(int);
void pack_vx(int);
void pack_vy(int);
void pack_vz(int);
void pack_fx(int);
void pack_fy(int);
void pack_fz(int);
void pack_q(int);
void pack_mux(int);
void pack_muy(int);
void pack_muz(int);
void pack_radius(int);
void pack_omegax(int);
void pack_omegay(int);
void pack_omegaz(int);
void pack_angmomx(int);
void pack_angmomy(int);
void pack_angmomz(int);
void pack_tqx(int);
void pack_tqy(int);
void pack_tqz(int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Fix store/state for atom property that isn't allocated
Self-explanatory.
E: Compute ID for fix store/state does not exist
Self-explanatory.
E: Fix store/state compute does not calculate per-atom values
Computes that calculate global or local quantities cannot be used
with fix store/state.
E: Fix store/state compute does not calculate a per-atom vector
The compute calculates a per-atom vector.
E: Fix store/state compute does not calculate a per-atom array
The compute calculates a per-atom vector.
E: Fix store/state compute array is accessed out-of-range
Self-explanatory.
E: Fix ID for fix store/state does not exist
Self-explanatory
E: Fix store/state fix does not calculate per-atom values
Fixes that calculate global or local quantities cannot be used with
fix store/state.
E: Fix store/state fix does not calculate a per-atom vector
The fix calculates a per-atom array.
E: Fix store/state fix does not calculate a per-atom array
The fix calculates a per-atom vector.
E: Fix store/state fix array is accessed out-of-range
Self-explanatory.
E: Fix for fix store/state not computed at compatible time
Fixes generate their values on specific timesteps. Fix store/state
is requesting a value on a non-allowed timestep.
E: Variable name for fix store/state does not exist
Self-explanatory.
E: Fix store/state variable is not atom-style variable
Only atom-style variables calculate per-atom quantities.
*/
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