forked from lijiext/lammps
49 lines
1.2 KiB
C++
49 lines
1.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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_DCD_H
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#define DUMP_DCD_H
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#include "stdio.h"
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#include "dump.h"
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#include "inttypes.h"
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namespace LAMMPS_NS {
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class DumpDCD : public Dump {
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public:
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DumpDCD(LAMMPS *, int, char**);
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~DumpDCD();
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void init();
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double memory_usage();
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private:
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int natoms,ntotal,headerflag,nevery_save,nframes;
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float *coords,*xf,*yf,*zf;
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int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
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void openfile();
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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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int modify_param(int, char **);
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void write_frame();
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void write_dcd_header(const char *);
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};
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}
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#endif
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