dump_dcd.h
aef3f32236edlammps-icms

dump_dcd.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_DCD_H
			#define DUMP_DCD_H

			#include "stdio.h"
			#include "dump.h"
			#include "inttypes.h"

			namespace LAMMPS_NS {

			class DumpDCD : public Dump {
			public:
			DumpDCD(LAMMPS , int, char*);
			~DumpDCD();
			void init();
			double memory_usage();

			private:
			int natoms,ntotal,headerflag,nevery_save,nframes;
			float coords,xf,yf,zf;

			void openfile();
			void write_header(int);
			int count();
			int pack();
			void write_data(int, double *);

			void write_frame();
			void write_dcd_header(const char *);
			void fwrite_int32(FILE *, uint32_t);
			};

			}

			#endif