Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
3 : All rights reserved.
4 :
5 : Redistribution and use in source and binary forms, with or without
6 : modification, are permitted provided that the following conditions are met:
7 :
8 : 1. Redistributions of source code must retain the above copyright notice, this
9 : list of conditions and the following disclaimer.
10 :
11 : 2. Redistributions in binary form must reproduce the above copyright notice,
12 : this list of conditions and the following disclaimer in the documentation
13 : and/or other materials provided with the distribution.
14 :
15 : THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
16 : AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
17 : IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
18 : DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
19 : FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
20 : DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
21 : SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
22 : CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
23 : OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
24 : OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
25 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
26 : /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
27 : *
28 : * $Id$
29 : *
30 : * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
31 : * All rights reserved.
32 : *
33 : * Redistribution and use in source and binary forms, with or without
34 : * modification, are permitted provided that the following conditions are met:
35 : *
36 : * 1. Redistributions of source code must retain the above copyright notice, this
37 : * list of conditions and the following disclaimer.
38 : *
39 : * 2. Redistributions in binary form must reproduce the above copyright notice,
40 : * this list of conditions and the following disclaimer in the documentation
41 : * and/or other materials provided with the distribution.
42 : *
43 : * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
44 : * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
45 : * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
46 : * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
47 : * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
48 : * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
49 : * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
50 : * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
51 : * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
52 : * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
53 : */
54 :
55 : #include <stdlib.h>
56 : #include "xdrfile.h"
57 : #include "xdrfile_xtc.h"
58 :
59 : #define MAGIC 1995
60 :
61 : namespace PLMD {
62 : namespace xdrfile {
63 :
64 : enum { FALSE, TRUE };
65 :
66 104 : static int xtc_header(XDRFILE *xd,int *natoms,int *step,float *time,mybool bRead)
67 : {
68 : int result,magic,n=1;
69 :
70 : /* Note: read is same as write. He he he */
71 104 : magic = MAGIC;
72 104 : if ((result = xdrfile_write_int(&magic,n,xd)) != n)
73 : {
74 2 : if (bRead)
75 : return exdrENDOFFILE;
76 : else
77 0 : return exdrINT;
78 : }
79 102 : if (magic != MAGIC)
80 : return exdrMAGIC;
81 102 : if ((result = xdrfile_write_int(natoms,n,xd)) != n)
82 : return exdrINT;
83 102 : if ((result = xdrfile_write_int(step,n,xd)) != n)
84 : return exdrINT;
85 102 : if ((result = xdrfile_write_float(time,n,xd)) != n)
86 0 : return exdrFLOAT;
87 :
88 : return exdrOK;
89 : }
90 :
91 100 : static int xtc_coord(XDRFILE *xd,int *natoms,matrix box,rvec *x,float *prec,
92 : mybool bRead)
93 : {
94 : int i,j,result;
95 :
96 : /* box */
97 100 : result = xdrfile_read_float(box[0],DIM*DIM,xd);
98 100 : if (DIM*DIM != result)
99 : return exdrFLOAT;
100 : else
101 : {
102 100 : if (bRead)
103 : {
104 28 : result = xdrfile_decompress_coord_float(x[0],natoms,prec,xd);
105 28 : if (result != *natoms)
106 0 : return exdr3DX;
107 : }
108 : else
109 : {
110 72 : result = xdrfile_compress_coord_float(x[0],*natoms,*prec,xd);
111 72 : if (result != *natoms)
112 0 : return exdr3DX;
113 : }
114 : }
115 : return exdrOK;
116 : }
117 :
118 2 : int read_xtc_natoms(char *fn,int *natoms)
119 : {
120 : XDRFILE *xd;
121 : int step,result;
122 : float time;
123 :
124 2 : xd = xdrfile_open(fn,"r");
125 2 : if (NULL == xd)
126 : return exdrFILENOTFOUND;
127 2 : result = xtc_header(xd,natoms,&step,&time,TRUE);
128 2 : xdrfile_close(xd);
129 :
130 : return result;
131 : }
132 :
133 30 : int read_xtc(XDRFILE *xd,
134 : int natoms,int *step,float *time,
135 : matrix box,rvec *x,float *prec)
136 : /* Read subsequent frames */
137 : {
138 : int result;
139 :
140 30 : if ((result = xtc_header(xd,&natoms,step,time,TRUE)) != exdrOK)
141 : return result;
142 :
143 28 : if ((result = xtc_coord(xd,&natoms,box,x,prec,1)) != exdrOK)
144 0 : return result;
145 :
146 : return exdrOK;
147 : }
148 :
149 72 : int write_xtc(XDRFILE *xd,
150 : int natoms,int step,float time,
151 : matrix box,rvec *x,float prec)
152 : /* Write a frame to xtc file */
153 : {
154 : int result;
155 :
156 72 : if ((result = xtc_header(xd,&natoms,&step,&time,FALSE)) != exdrOK)
157 : return result;
158 :
159 72 : if ((result = xtc_coord(xd,&natoms,box,x,&prec,0)) != exdrOK)
160 0 : return result;
161 :
162 : return exdrOK;
163 : }
164 : }
165 : }
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