forked from lijiext/lammps
175 lines
4.3 KiB
C++
175 lines
4.3 KiB
C++
/* -*- 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 DUMP_CLASS
|
|
|
|
DumpStyle(local,DumpLocal)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_DUMP_LOCAL_H
|
|
#define LMP_DUMP_LOCAL_H
|
|
|
|
#include "dump.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class DumpLocal : public Dump {
|
|
public:
|
|
DumpLocal(LAMMPS *, int, char **);
|
|
virtual ~DumpLocal();
|
|
|
|
protected:
|
|
int nevery; // dump frequency to check Fix against
|
|
char *label; // string for dump file header
|
|
|
|
int nmine; // # of lines I am dumping
|
|
int *vtype; // type of each vector (INT, DOUBLE)
|
|
char **vformat; // format string for each vector element
|
|
|
|
char *columns; // column labels
|
|
|
|
int nfield; // # of keywords listed by user
|
|
|
|
int *field2index; // which compute,fix,variable calcs this field
|
|
int *argindex; // index into compute,fix scalar_atom,vector_atom
|
|
// 0 for scalar_atom, 1-N for vector_atom values
|
|
|
|
int ncompute; // # of Compute objects used by dump
|
|
char **id_compute; // their IDs
|
|
class Compute **compute; // list of ptrs to the Compute objects
|
|
|
|
int nfix; // # of Fix objects used by dump
|
|
char **id_fix; // their IDs
|
|
class Fix **fix; // list of ptrs to the Fix objects
|
|
|
|
void init_style();
|
|
int modify_param(int, char **);
|
|
virtual void write_header(bigint);
|
|
int count();
|
|
void pack(tagint *);
|
|
int convert_string(int, double *);
|
|
virtual void write_data(int, double *);
|
|
|
|
void parse_fields(int, char **);
|
|
int add_compute(char *);
|
|
int add_fix(char *);
|
|
|
|
typedef void (DumpLocal::*FnPtrWrite)(int, double *);
|
|
FnPtrWrite write_choice; // ptr to write data functions
|
|
void write_string(int, double *);
|
|
void write_lines(int, double *);
|
|
|
|
// customize by adding a method prototype
|
|
|
|
typedef void (DumpLocal::*FnPtrPack)(int);
|
|
FnPtrPack *pack_choice; // ptrs to pack functions
|
|
|
|
void pack_index(int);
|
|
void pack_compute(int);
|
|
void pack_fix(int);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: No dump local arguments specified
|
|
|
|
Self-explanatory.
|
|
|
|
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: Binary files are not supported with dump local
|
|
|
|
UNDOCUMENTED
|
|
|
|
E: Dump local cannot sort by atom ID
|
|
|
|
This is because dump local does not really dump per-atom info.
|
|
|
|
E: Dump_modify format line is too short
|
|
|
|
UNDOCUMENTED
|
|
|
|
E: Could not find dump local compute ID
|
|
|
|
Self-explanatory.
|
|
|
|
E: Could not find dump local fix ID
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local and fix not computed at compatible times
|
|
|
|
The fix must produce per-atom quantities on timesteps that dump local
|
|
needs them.
|
|
|
|
E: Compute used in dump between runs is not current
|
|
|
|
The compute was not invoked on the current timestep, therefore it
|
|
cannot be used in a dump between runs.
|
|
|
|
E: Dump local count is not consistent across input fields
|
|
|
|
Every column of output must be the same length.
|
|
|
|
E: Invalid attribute in dump local command
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local compute does not compute local info
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local compute does not calculate local vector
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local compute does not calculate local array
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local compute vector is accessed out-of-range
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local fix does not compute local info
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local fix does not compute local vector
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local fix does not compute local array
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local fix vector is accessed out-of-range
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump local attributes contain no compute or fix
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|