1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- 2 * 3 * $Id$ 4 * 5 /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- 6 * 7 * $Id$ 8 * 9 * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel 10 * All rights reserved. 11 * 12 * Redistribution and use in source and binary forms, with or without 13 * modification, are permitted provided that the following conditions are met: 14 * 15 * 1. Redistributions of source code must retain the above copyright notice, 16 this 17 * list of conditions and the following disclaimer. 18 * 19 * 2. Redistributions in binary form must reproduce the above copyright notice, 20 * this list of conditions and the following disclaimer in the documentation 21 * and/or other materials provided with the distribution. 22 * 23 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 24 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 25 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE 26 ARE 27 * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 28 * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 29 * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 30 * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 31 * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 32 * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 33 * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 34 */ 35 36 #ifndef _xdrfile_xtc_h 37 #define _xdrfile_xtc_h 38 39 #ifdef __cplusplus 40 extern "C" { 41 #endif 42 43 #include "xdrfile.h" 44 45 /* All functions return exdrOK if succesfull. 46 * (error codes defined in xdrfile.h). 47 */ 48 49 /* This function returns the number of atoms in the xtc file in *natoms */ 50 extern int read_xtc_natoms(char *fn, int *natoms); 51 52 /* Read one frame of an open xtc file */ 53 extern int read_xtc(XDRFILE * xd, int natoms, int *step, float *time, 54 matrix box, rvec *x, float *prec); 55 56 /* Write a frame to xtc file */ 57 extern int write_xtc(XDRFILE * xd, int natoms, int step, float time, 58 matrix box, rvec *x, float prec); 59 60 /* Read Header information of the current frame */ 61 extern int xtc_header(XDRFILE *xd, int *natoms, int *step, float *time, 62 mybool bRead); 63 #ifdef __cplusplus 64 } 65 #endif 66 67 #endif 68