dump_xtc.h
93686ca6ab75lammm-master

dump_xtc.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.
			------------------------------------------------------------------------- */

			#ifdef DUMP_CLASS

			DumpStyle(xtc,DumpXTC)

			#else

			#ifndef LMP_DUMP_XTC_H
			#define LMP_DUMP_XTC_H

			#include "dump.h"

			#ifdef LAMMPS_XDR
			#include "xdr_compat.h"
			#else
			#include "rpc/rpc.h"
			#include "rpc/xdr.h"
			#endif

			namespace LAMMPS_NS {

			class DumpXTC : public Dump {
			public:
			DumpXTC(class LAMMPS , int, char*);
			~DumpXTC();

			private:
			int natoms,ntotal;
			int nevery_save;
			int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
			float precision; // user-adjustable precision setting
			float *coords;
			double sfactor;
			XDR xd;

			void init_style();
			int modify_param(int, char **);
			void openfile();
			void write_header(bigint);
			int count();
			void pack(int *);
			void write_data(int, double *);
			bigint memory_usage();

			void write_frame();
			};

			}

			#endif
			#endif