/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- * * $Id: xdrfile_trr.h,v 1.2 2009/05/18 09:06:38 spoel Exp $ * * Copyright (c) Erik Lindahl, David van der Spoel 2003,2004. * Coordinate compression (c) by Frans van Hoesel. * * This program is free software; you can redistribute it and/or * modify it under the terms of the GNU Lesser General Public License * as published by the Free Software Foundation; either version 3 * of the License, or (at your option) any later version. */ #ifndef _xdrfile_trr_h #define _xdrfile_trr_h #ifdef CPLUSPLUS extern "C" { #endif #include "xdrfile.h" /* All functions return exdrOK if succesfull. * (error codes defined in xdrfile.h). */ /* This function returns the number of atoms in the xtc file in *natoms */ extern int read_trr_natoms(char *fn,int *natoms); /* Read one frame of an open xtc file. If either of x,v,f,box are NULL the arrays will be read from the file but not used. */ extern int read_trr(XDRFILE *xd,int natoms,int *step,float *t,float *lambda, matrix box,rvec *x,rvec *v,rvec *f); /* Write a frame to xtc file */ extern int write_trr(XDRFILE *xd,int natoms,int step,float t,float lambda, matrix box,rvec *x,rvec *v,rvec *f); #ifdef CPLUSPLUS } #endif #endif