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lammps/src/dump_custom.h
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dump_custom.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef DUMP_CUSTOM_H
#define DUMP_CUSTOM_H
#include "dump.h"
namespace LAMMPS_NS {
class DumpCustom : public Dump {
public:
DumpCustom(class LAMMPS *, int, char **);
~DumpCustom();
void init();
int memory_usage();
private:
int iregion; // -1 if no region, else which region
int nthresh; // # of defined threshholds
int *thresh_array; // array to threshhhold on for each nthresh
int *thresh_op; // threshhold operation for each nthresh
double *thresh_value; // threshhold value for each nthresh
int nmine; // # of lines I am dumping
int *vtype; // type of each vector (INT, DOUBLE)
char **vformat; // format string for each vector element
int maxlocal; // size of choose and local-compute arrays
int *choose; // 1 if output this atom, 0 if no
double *dchoose; // value for each atom to threshhold against
int nfield; // # of keywords listed by user
int ncompute; // # of Compute objects called by dump
char **id_compute; // their IDs
class Compute **compute; // list of ptrs to the Compute objects
int *field2compute; // which Compute computes this field
int *arg_compute; // index into Compute scalar_atom,vector_atom
// 0 for scalar_atom, 1-N for vector_atom values
// index = where keyword's Compute is in list
// style = style of Compute object
int index_epair,index_ke,index_etotal,index_centro,index_stress;
char *style_epair,*style_ke,*style_etotal,*style_centro,*style_stress;
// private methods
void write_header(int);
int count();
int pack();
void write_data(int, double *);
void parse_fields(int, char **);
int add_compute(char *, int);
void create_compute(char *, char *);
int modify_param(int, char **);
typedef void (DumpCustom::*FnPtrHeader)(int);
FnPtrHeader header_choice; // ptr to write header functions
void header_binary(int);
void header_item(int);
typedef void (DumpCustom::*FnPtrData)(int, double *);
FnPtrData write_choice; // ptr to write data functions
void write_binary(int, double *);
void write_text(int, double *);
// customize by adding a method prototype
typedef void (DumpCustom::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_compute(int);
void pack_tag(int);
void pack_molecule(int);
void pack_type(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_xu(int);
void pack_yu(int);
void pack_zu(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_tqx(int);
void pack_tqy(int);
void pack_tqz(int);
void pack_etotal(int);
void pack_ke(int);
void pack_epair(int);
void pack_centro(int);
void pack_sxx(int);
void pack_syy(int);
void pack_szz(int);
void pack_sxy(int);
void pack_sxz(int);
void pack_syz(int);
};
}
#endif
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