lammps/src/dump_custom.h

/* ----------------------------------------------------------------------
   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();
  double memory_usage();

 private:
  int nevery;                // dump frequency to check Fix against
  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 atom selection and variable 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 *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

  int nvariable;             // # of Variables used by dump
  char **id_variable;        // their names
  int *variable;             // list of indices for the Variables
  double **vbuf;             // local storage for variable evaluation

  // 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 add_fix(char *);
  int add_variable(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_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_quatw(int);
  void pack_quati(int);
  void pack_quatj(int);
  void pack_quatk(int);
  void pack_tqx(int);
  void pack_tqy(int);
  void pack_tqz(int);

  void pack_compute(int);
  void pack_fix(int);
  void pack_variable(int);
};

}

#endif