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fix_store_state.h
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Tue, Oct 8, 14:41
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rLAMMPS lammps
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_xsu
(
int
);
void
pack_ysu
(
int
);
void
pack_zsu
(
int
);
void
pack_xsu_triclinic
(
int
);
void
pack_ysu_triclinic
(
int
);
void
pack_zsu_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_mu
(
int
);
void
pack_radius
(
int
);
void
pack_diameter
(
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: Custom integer vector for fix store/state does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Custom floating point vector for fix store/state does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.
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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