2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2009,2010,2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
41 /* Derived from PluginMgr.C and catdcd.c */
43 /* PluginMgr.C: Copyright: */
44 /***************************************************************************
46 * cr (C) Copyright 1995-2009 The Board of Trustees of the
47 * cr University of Illinois
48 * cr All Rights Reserved
50 Developed by: Theoretical and Computational Biophysics Group
51 University of Illinois at Urbana-Champaign
52 http://www.ks.uiuc.edu/
54 Permission is hereby granted, free of charge, to any person obtaining a copy of
55 this software and associated documentation files (the Software), to deal with
56 the Software without restriction, including without limitation the rights to
57 use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies
58 of the Software, and to permit persons to whom the Software is furnished to
59 do so, subject to the following conditions:
61 Redistributions of source code must retain the above copyright notice,
62 this list of conditions and the following disclaimers.
64 Redistributions in binary form must reproduce the above copyright notice,
65 this list of conditions and the following disclaimers in the documentation
66 and/or other materials provided with the distribution.
68 Neither the names of Theoretical and Computational Biophysics Group,
69 University of Illinois at Urbana-Champaign, nor the names of its contributors
70 may be used to endorse or promote products derived from this Software without
71 specific prior written permission.
73 THE SOFTWARE IS PROVIDED AS IS, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
74 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
75 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
76 THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR
77 OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE,
78 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
79 OTHER DEALINGS WITH THE SOFTWARE.
80 ***************************************************************************/
82 /* catdcd.c: Copyright: */
83 /*****************************************************************************/
85 /* (C) Copyright 2001-2005 Justin Gullingsrud and the University of Illinois.*/
87 /*****************************************************************************/
95 * Plugin header files; get plugin source from www.ks.uiuc.edu/Research/vmd"
97 #include "external/vmd_molfile/molfile_plugin.h"
98 #include "external/vmd_molfile/vmddlopen.h"
99 #ifndef GMX_NATIVE_WINDOWS
103 #define _WIN32_IE 0x0500 /* SHGetFolderPath is available since WinXP/IE5 */
109 #include "gromacs/fileio/gmxfio.h"
110 #include "gromacs/fileio/trx.h"
111 #include "gromacs/math/vec.h"
112 #include "gromacs/utility/basedefinitions.h"
113 #include "gromacs/utility/futil.h"
114 #include "gromacs/utility/smalloc.h"
117 typedef int (*initfunc)(void);
118 typedef int (*regfunc)(void *, vmdplugin_register_cb);
119 typedef int (*finifunc)(void);
123 static int register_cb(void *v, vmdplugin_t *p)
125 const char *key = p->name;
126 t_gmxvmdplugin *vmdplugin = (t_gmxvmdplugin*)v;
128 if (strcmp(key, vmdplugin->filetype) == 0)
130 vmdplugin->api = (molfile_plugin_t *)p;
132 return VMDPLUGIN_SUCCESS;
135 static int load_sharedlibrary_plugins(const char *fullpath, t_gmxvmdplugin* vmdplugin)
137 /* Open the dll; try to execute the init function. */
138 void *handle, *ifunc, *registerfunc;
139 handle = vmddlopen(fullpath);
144 fprintf(debug, "\nUnable to open dynamic library %s.\n%s\n", fullpath, vmddlerror()); /*only to debug because of stdc++ erros */
149 ifunc = vmddlsym(handle, "vmdplugin_init");
150 if (!ifunc || ((initfunc)(ifunc))())
152 printf("\nvmdplugin_init() for %s returned an error; plugin(s) not loaded.\n", fullpath);
157 registerfunc = vmddlsym(handle, "vmdplugin_register");
160 printf("\nDidn't find the register function in %s; plugin(s) not loaded.\n", fullpath);
166 /* Load plugins from the library.*/
167 ((regfunc)registerfunc)(vmdplugin, register_cb);
170 /* in case this library does not support the filetype, close it */
171 if (vmdplugin->api == NULL)
179 /*return: 1: success, 0: last frame, -1: error*/
180 gmx_bool read_next_vmd_frame(t_trxframe *fr)
184 molfile_timestep_t ts;
187 fr->bV = fr->vmdplugin->bV;
190 snew(ts.coords, fr->natoms*3);
193 snew(ts.velocities, fr->natoms*3);
196 ts.coords = (float*)fr->x;
199 ts.velocities = (float*)fr->v;
203 rc = fr->vmdplugin->api->read_next_timestep(fr->vmdplugin->handle, fr->natoms, &ts);
207 fprintf(stderr, "\nError reading input file (error code %d)\n", rc);
211 fr->vmdplugin->api->close_file_read(fr->vmdplugin->handle);
216 for (i = 0; i < fr->natoms; i++)
218 fr->x[i][0] = .1*ts.coords[i*3];
219 fr->x[i][1] = .1*ts.coords[i*3+1];
220 fr->x[i][2] = .1*ts.coords[i*3+2];
223 fr->v[i][0] = .1*ts.velocities[i*3];
224 fr->v[i][1] = .1*ts.velocities[i*3+1];
225 fr->v[i][2] = .1*ts.velocities[i*3+2];
231 sfree(ts.velocities);
234 for (i = 0; i < fr->natoms; i++)
236 svmul(.1, fr->x[i], fr->x[i]);
239 svmul(.1, fr->v[i], fr->v[i]);
246 vec[0] = .1*ts.A; vec[1] = .1*ts.B; vec[2] = .1*ts.C;
247 angle[0] = ts.alpha; angle[1] = ts.beta; angle[2] = ts.gamma;
248 matrix_convert(fr->box, vec, angle);
249 if (fr->vmdplugin->api->abiversion > 10)
252 fr->time = ts.physical_time;
263 static int load_vmd_library(const char *fn, t_gmxvmdplugin *vmdplugin)
265 char pathname[GMX_PATH_MAX], filename[GMX_PATH_MAX];
270 char pathenv_buffer[GMX_PATH_MAX];
271 #ifndef GMX_NATIVE_WINDOWS
273 const char *defpath_suffix = "/plugins/*/molfile";
274 const char *defpathenv = GMX_VMD_PLUGIN_PATH;
277 HANDLE hFind = INVALID_HANDLE_VALUE;
278 char progfolder[GMX_PATH_MAX];
279 char defpathenv[GMX_PATH_MAX];
280 const char *defpath_suffix = "\\plugins\\WIN32\\molfile";
281 SHGetFolderPath(NULL, CSIDL_PROGRAM_FILES, NULL, SHGFP_TYPE_CURRENT, progfolder);
282 sprintf(defpathenv, "%s\\University of Illinois\\VMD\\plugins\\WIN32\\molfile", progfolder);
285 vmdplugin->api = NULL;
286 vmdplugin->filetype = strrchr(fn, '.');
287 if (!vmdplugin->filetype)
291 vmdplugin->filetype++;
293 /* First look for an explicit path given at run time for the
294 * plugins, then an implicit run-time path, and finally for one
295 * given at configure time. This last might be hard-coded to the
296 * default for VMD installs. */
297 pathenv = getenv("VMD_PLUGIN_PATH");
300 pathenv = getenv("VMDDIR");
303 printf("\nNeither VMD_PLUGIN_PATH or VMDDIR set. ");
304 printf("Using default location:\n%s\n", defpathenv);
305 pathenv = defpathenv;
309 printf("\nVMD_PLUGIN_PATH no set, but VMDDIR is set. ");
311 _snprintf_s(pathenv_buffer, sizeof(pathenv_buffer), _TRUNCATE, "%s%s", pathenv, defpath_suffix);
313 snprintf(pathenv_buffer, sizeof(pathenv_buffer), "%s%s", pathenv, defpath_suffix);
315 printf("Using semi-default location:\n%s\n", pathenv_buffer);
316 pathenv = pathenv_buffer;
319 strncpy(pathname, pathenv, sizeof(pathname));
320 #ifndef GMX_NATIVE_WINDOWS
321 strcat(pathname, "/*.so");
322 glob(pathname, 0, NULL, &globbuf);
323 if (globbuf.gl_pathc == 0)
325 printf("\nNo VMD Plugins found\n"
326 "Set the environment variable VMD_PLUGIN_PATH to the molfile folder within the\n"
327 "VMD installation.\n"
328 "The architecture (e.g. 32bit versus 64bit) of Gromacs and VMD has to match.\n");
331 for (i = 0; i < globbuf.gl_pathc && vmdplugin->api == NULL; i++)
333 /* FIXME: Undefined which plugin is chosen if more than one plugin
334 can read a certain file ending. Requires some additional command
335 line option or enviroment variable to specify which plugin should
338 ret |= load_sharedlibrary_plugins(globbuf.gl_pathv[i], vmdplugin);
342 strcat(pathname, "\\*.so");
343 hFind = FindFirstFile(pathname, &ffd);
344 if (INVALID_HANDLE_VALUE == hFind)
346 printf("\nNo VMD Plugins found\n");
351 sprintf(filename, "%s\\%s", pathenv, ffd.cFileName);
352 ret |= load_sharedlibrary_plugins(filename, vmdplugin);
354 while (FindNextFile(hFind, &ffd ) != 0 && vmdplugin->api == NULL);
360 printf("\nCould not open any VMD library.\n");
364 printf("Compiled with dlopen?\n");
368 printf("Last error:\n%s\n", err);
373 if (vmdplugin->api == NULL)
375 printf("\nNo plugin for %s found\n", vmdplugin->filetype);
379 if (vmdplugin->api->abiversion < 10)
381 printf("\nPlugin and/or VMD is too old. At least VMD 1.8.6 is required.\n");
385 printf("\nUsing VMD plugin: %s (%s)\n", vmdplugin->api->name, vmdplugin->api->prettyname);
391 int read_first_vmd_frame(const char *fn, t_trxframe *fr)
393 molfile_timestep_metadata_t *metadata = NULL;
395 snew(fr->vmdplugin, 1);
396 if (!load_vmd_library(fn, fr->vmdplugin))
401 fr->vmdplugin->handle = fr->vmdplugin->api->open_file_read(fn, fr->vmdplugin->filetype, &fr->natoms);
403 if (!fr->vmdplugin->handle)
405 fprintf(stderr, "\nError: could not open file '%s' for reading.\n",
410 if (fr->natoms == MOLFILE_NUMATOMS_UNKNOWN)
412 fprintf(stderr, "\nFormat of file %s does not record number of atoms.\n", fn);
415 else if (fr->natoms == MOLFILE_NUMATOMS_NONE)
417 fprintf(stderr, "\nNo atoms found by VMD plugin in file %s.\n", fn );
420 else if (fr->natoms < 1) /*should not be reached*/
422 fprintf(stderr, "\nUnknown number of atoms %d for VMD plugin opening file %s.\n",
427 snew(fr->x, fr->natoms);
429 fr->vmdplugin->bV = 0;
430 if (fr->vmdplugin->api->abiversion > 10 && fr->vmdplugin->api->read_timestep_metadata)
432 fr->vmdplugin->api->read_timestep_metadata(fr->vmdplugin->handle, metadata);
434 fr->vmdplugin->bV = metadata->has_velocities;
435 if (fr->vmdplugin->bV)
437 snew(fr->v, fr->natoms);
443 "\nThis trajectory is being read with a VMD plug-in from before VMD"
444 "\nversion 1.8, or from a trajectory that lacks time step metadata."
445 "\nEither way, GROMACS cannot tell whether the trajectory has velocities.\n");