dcdlib.h

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/*
   dcdlib contains C routines used for reading and writing binary
   dcd files.  The format of these files is from binary FORTRAN output,
   so its pretty ugly.  If you're squimish, don't look!!
*/

#ifndef DCDLIB_H
#define DCDLIB_H

#include "largefiles.h"  // must be first!
#include "common.h" // for int32 definition
#include "Vector.h"
#include <stdio.h>
#include <string.h>
#ifndef _NO_MALLOC_H
#include <malloc.h>
#endif
#ifndef WIN32
#include <unistd.h>
#endif
#include <fcntl.h>
#include <sys/stat.h>
#include <sys/types.h>
#include <errno.h>
#ifndef WIN32
#include <pwd.h>
#endif
#include <time.h>
#ifdef WIN32
#include <io.h>
#endif

#ifdef WIN32
#define OFF_T __int64
#else
#define OFF_T off_t
#endif


/*  DEFINE ERROR CODES THAT MAY BE RETURNED BY DCD ROUTINES             */
#define DCD_DNE         -2      /*  DCD file does not exist             */
#define DCD_OPENFAILED  -3      /*  Open of DCD file failed             */
#define DCD_BADREAD     -4      /*  read call on DCD file failed        */
#define DCD_BADEOF      -5      /*  premature EOF found in DCD file     */
#define DCD_BADFORMAT   -6      /*  format of DCD file is wrong         */
#define DCD_FILEEXISTS  -7      /*  output file already exists          */
#define DCD_BADMALLOC   -8      /*  malloc failed                       */

/*                      FUNCTION ALLUSIONS                              */
int open_dcd_read(char *);      /*  Open a DCD file for reading         */
int read_dcdheader(int, int*, int*, int*, int*, double*, int*, int**);  
                                /*  Read the DCD header                 */
int read_dcdstep(int, int, float*, float*, float*, int, int, int*);     
                                /*  Read a timestep's values            */
int open_dcd_write(const char *);     /*  Open a DCD file for writing           */

int write_dcdstep(int, int, float *, float *, float *, double *unitcell);
                                /*  Write out a timesteps values        */
int write_dcdheader(int, const char*, int, int, int, int, int, double, int);    
                                /*  Write a dcd header                  */
int get_dcdheader_size(); 
                                /* Get the total size of the header */
void close_dcd_read(int, int, int *);
                                /*  Close a dcd file open for reading   */
void close_dcd_write(int);      /*  Close a dcd file open for writing   */

int open_dcd_write_par_slave(char *dcdname);
/* Slaves open existing file created by master */
int write_dcdstep_par_cell(int fd, double *cell);
int write_dcdstep_par_XYZUnits(int fd, int N);
     /* Master writes unit cell and natom info */
int update_dcdstep_par_header(int fd); 
     /* Master updates header */

/* Write out a timesteps values partially in parallel for part [parL, parU] */
int write_dcdstep_par_slave(int fd, int parL, int parU, int N, float *X, float *Y, float *Z);
    
/* wrapper for seeking the dcd file */
OFF_T NAMD_seek(int file, OFF_T offset, int whence);

#endif /* ! DCDLIB_H */