132 lines
3.7 KiB
C++
132 lines
3.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef DUMP_CUSTOM_H
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#define DUMP_CUSTOM_H
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#include "dump.h"
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class DumpCustom : public Dump {
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public:
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DumpCustom(int, char **);
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~DumpCustom();
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void init();
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int memory_usage();
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private:
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int iregion; // -1 if no region, else which region
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int nthresh; // # of defined threshholds
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int *thresh_array; // array to threshhhold on for each nthresh
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int *thresh_op; // threshhold operation for each nthresh
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double *thresh_value; // threshhold value for each nthresh
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int nmine; // # of lines I am dumping
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int *vtype; // type of each vector (INT, DOUBLE)
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char **vformat; // format string for each vector element
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int maxlocal; // size of choose and local-compute arrays
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int *choose; // 1 if output this atom, 0 if no
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double *dchoose; // value for each atom to threshhold against
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int nevery;
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int fixflag; // 1 if this dump invokes any fixes, 0 if not
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int fixflag_epair; // 1 if this fix is invoked, 0 if not
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int fixflag_centro;
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int fixflag_stress;
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int ifix_epair; // which fix it is (0 to nfixes-1)
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int ifix_centro;
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int ifix_stress;
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int computeflag; // 1 if this dump invokes any local comp, 0 if not
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int computeflag_etotal; // 1 if this local comp is invoked, 0 if not
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int computeflag_ke;
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// local computation arrays
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double *etotal;
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double *ke;
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// private methods
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int modify_param(int, char **);
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void write_header(int);
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int count();
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int pack();
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void write_data(int, double *);
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void fix_create(char *);
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void fix_delete(char *);
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int fix_match(char *);
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typedef void (DumpCustom::*FnPtrHeader)(int);
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FnPtrHeader header_choice; // ptr to write header functions
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void header_binary(int);
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void header_item(int);
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typedef void (DumpCustom::*FnPtrData)(int, double *);
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FnPtrData write_choice; // ptr to write data functions
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void write_binary(int, double *);
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void write_text(int, double *);
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// customize by adding a method prototype
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typedef void (DumpCustom::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_tag(int);
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void pack_molecule(int);
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void pack_type(int);
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void pack_x(int);
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void pack_y(int);
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void pack_z(int);
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void pack_xs(int);
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void pack_ys(int);
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void pack_zs(int);
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void pack_xu(int);
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void pack_yu(int);
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void pack_zu(int);
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void pack_ix(int);
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void pack_iy(int);
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void pack_iz(int);
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void pack_vx(int);
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void pack_vy(int);
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void pack_vz(int);
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void pack_fx(int);
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void pack_fy(int);
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void pack_fz(int);
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void pack_q(int);
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void pack_mux(int);
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void pack_muy(int);
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void pack_muz(int);
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void pack_tqx(int);
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void pack_tqy(int);
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void pack_tqz(int);
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void pack_etotal(int);
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void pack_ke(int);
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void pack_epair(int);
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void pack_centro(int);
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void pack_sxx(int);
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void pack_syy(int);
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void pack_szz(int);
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void pack_sxy(int);
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void pack_sxz(int);
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void pack_syz(int);
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// local computation methods
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void compute_etotal();
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void compute_ke();
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};
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#endif
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