/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- * * $Id$ * * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel * All rights reserved. * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer. * * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #ifndef _xdrfile_trr_h #define _xdrfile_trr_h #ifdef __cplusplus extern "C" { #endif #include "xdrfile.h" /* All functions return exdrOK if successful. * (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); extern int read_trr_nframes(char* fn, unsigned long *nframes); /* 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