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40 /* Derived from PluginMgr.C and catdcd.c */
42 /* PluginMgr.C: Copyright: */
43 /***************************************************************************
45 * cr (C) Copyright 1995-2009 The Board of Trustees of the
46 * cr University of Illinois
47 * cr All Rights Reserved
49 Developed by: Theoretical and Computational Biophysics Group
50 University of Illinois at Urbana-Champaign
51 http://www.ks.uiuc.edu/
53 Permission is hereby granted, free of charge, to any person obtaining a copy of
54 this software and associated documentation files (the Software), to deal with
55 the Software without restriction, including without limitation the rights to
56 use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies
57 of the Software, and to permit persons to whom the Software is furnished to
58 do so, subject to the following conditions:
60 Redistributions of source code must retain the above copyright notice,
61 this list of conditions and the following disclaimers.
63 Redistributions in binary form must reproduce the above copyright notice,
64 this list of conditions and the following disclaimers in the documentation
65 and/or other materials provided with the distribution.
67 Neither the names of Theoretical and Computational Biophysics Group,
68 University of Illinois at Urbana-Champaign, nor the names of its contributors
69 may be used to endorse or promote products derived from this Software without
70 specific prior written permission.
72 THE SOFTWARE IS PROVIDED AS IS, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
73 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
74 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
75 THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR
76 OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE,
77 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
78 OTHER DEALINGS WITH THE SOFTWARE.
79 ***************************************************************************/
81 /* catdcd.c: Copyright: */
82 /*****************************************************************************/
84 /* (C) Copyright 2001-2005 Justin Gullingsrud and the University of Illinois.*/
86 /*****************************************************************************/
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 */
108 #include "gromacs/utility/smalloc.h"
113 #include "types/simple.h"
118 typedef int (*initfunc)(void);
119 typedef int (*regfunc)(void *, vmdplugin_register_cb);
120 typedef int (*finifunc)(void);
124 static int register_cb(void *v, vmdplugin_t *p)
126 const char *key = p->name;
127 t_gmxvmdplugin *vmdplugin = (t_gmxvmdplugin*)v;
129 if (strcmp(key, vmdplugin->filetype) == 0)
131 vmdplugin->api = (molfile_plugin_t *)p;
133 return VMDPLUGIN_SUCCESS;
136 static int load_sharedlibrary_plugins(const char *fullpath, t_gmxvmdplugin* vmdplugin)
138 /* Open the dll; try to execute the init function. */
139 void *handle, *ifunc, *registerfunc;
140 handle = vmddlopen(fullpath);
145 fprintf(debug, "\nUnable to open dynamic library %s.\n%s\n", fullpath, vmddlerror()); /*only to debug because of stdc++ erros */
150 ifunc = vmddlsym(handle, "vmdplugin_init");
151 if (!ifunc || ((initfunc)(ifunc))())
153 printf("\nvmdplugin_init() for %s returned an error; plugin(s) not loaded.\n", fullpath);
158 registerfunc = vmddlsym(handle, "vmdplugin_register");
161 printf("\nDidn't find the register function in %s; plugin(s) not loaded.\n", fullpath);
167 /* Load plugins from the library.*/
168 ((regfunc)registerfunc)(vmdplugin, register_cb);
171 /* in case this library does not support the filetype, close it */
172 if (vmdplugin->api == NULL)
180 /*return: 1: success, 0: last frame, -1: error*/
181 gmx_bool read_next_vmd_frame(t_trxframe *fr)
185 molfile_timestep_t ts;
188 fr->bV = fr->vmdplugin->bV;
191 snew(ts.coords, fr->natoms*3);
194 snew(ts.velocities, fr->natoms*3);
197 ts.coords = (float*)fr->x;
200 ts.velocities = (float*)fr->v;
204 rc = fr->vmdplugin->api->read_next_timestep(fr->vmdplugin->handle, fr->natoms, &ts);
208 fprintf(stderr, "\nError reading input file (error code %d)\n", rc);
212 fr->vmdplugin->api->close_file_read(fr->vmdplugin->handle);
217 for (i = 0; i < fr->natoms; i++)
219 fr->x[i][0] = .1*ts.coords[i*3];
220 fr->x[i][1] = .1*ts.coords[i*3+1];
221 fr->x[i][2] = .1*ts.coords[i*3+2];
224 fr->v[i][0] = .1*ts.velocities[i*3];
225 fr->v[i][1] = .1*ts.velocities[i*3+1];
226 fr->v[i][2] = .1*ts.velocities[i*3+2];
232 sfree(ts.velocities);
235 for (i = 0; i < fr->natoms; i++)
237 svmul(.1, fr->x[i], fr->x[i]);
240 svmul(.1, fr->v[i], fr->v[i]);
247 vec[0] = .1*ts.A; vec[1] = .1*ts.B; vec[2] = .1*ts.C;
248 angle[0] = ts.alpha; angle[1] = ts.beta; angle[2] = ts.gamma;
249 matrix_convert(fr->box, vec, angle);
250 if (fr->vmdplugin->api->abiversion > 10)
253 fr->time = ts.physical_time;
264 static int load_vmd_library(const char *fn, t_gmxvmdplugin *vmdplugin)
266 char pathname[GMX_PATH_MAX], filename[GMX_PATH_MAX];
271 char pathenv_buffer[GMX_PATH_MAX];
272 #ifndef GMX_NATIVE_WINDOWS
274 const char *defpath_suffix = "/plugins/*/molfile";
275 const char *defpathenv = GMX_VMD_PLUGIN_PATH;
278 HANDLE hFind = INVALID_HANDLE_VALUE;
279 char progfolder[GMX_PATH_MAX];
280 char defpathenv[GMX_PATH_MAX];
281 const char *defpath_suffix = "\\plugins\\WIN32\\molfile";
282 SHGetFolderPath(NULL, CSIDL_PROGRAM_FILES, NULL, SHGFP_TYPE_CURRENT, progfolder);
283 sprintf(defpathenv, "%s\\University of Illinois\\VMD\\plugins\\WIN32\\molfile", progfolder);
286 vmdplugin->api = NULL;
287 vmdplugin->filetype = strrchr(fn, '.');
288 if (!vmdplugin->filetype)
292 vmdplugin->filetype++;
294 /* First look for an explicit path given at run time for the
295 * plugins, then an implicit run-time path, and finally for one
296 * given at configure time. This last might be hard-coded to the
297 * default for VMD installs. */
298 pathenv = getenv("VMD_PLUGIN_PATH");
301 pathenv = getenv("VMDDIR");
304 printf("\nNeither VMD_PLUGIN_PATH or VMDDIR set. ");
305 printf("Using default location:\n%s\n", defpathenv);
306 pathenv = defpathenv;
310 printf("\nVMD_PLUGIN_PATH no set, but VMDDIR is set. ");
312 _snprintf_s(pathenv_buffer, sizeof(pathenv_buffer), _TRUNCATE, "%s%s", pathenv, defpath_suffix);
314 snprintf(pathenv_buffer, sizeof(pathenv_buffer), "%s%s", pathenv, defpath_suffix);
316 printf("Using semi-default location:\n%s\n", pathenv_buffer);
317 pathenv = pathenv_buffer;
320 strncpy(pathname, pathenv, sizeof(pathname));
321 #ifndef GMX_NATIVE_WINDOWS
322 strcat(pathname, "/*.so");
323 glob(pathname, 0, NULL, &globbuf);
324 if (globbuf.gl_pathc == 0)
326 printf("\nNo VMD Plugins found\n"
327 "Set the environment variable VMD_PLUGIN_PATH to the molfile folder within the\n"
328 "VMD installation.\n"
329 "The architecture (e.g. 32bit versus 64bit) of Gromacs and VMD has to match.\n");
332 for (i = 0; i < globbuf.gl_pathc && vmdplugin->api == NULL; i++)
334 /* FIXME: Undefined which plugin is chosen if more than one plugin
335 can read a certain file ending. Requires some additional command
336 line option or enviroment variable to specify which plugin should
339 ret |= load_sharedlibrary_plugins(globbuf.gl_pathv[i], vmdplugin);
343 strcat(pathname, "\\*.so");
344 hFind = FindFirstFile(pathname, &ffd);
345 if (INVALID_HANDLE_VALUE == hFind)
347 printf("\nNo VMD Plugins found\n");
352 sprintf(filename, "%s\\%s", pathenv, ffd.cFileName);
353 ret |= load_sharedlibrary_plugins(filename, vmdplugin);
355 while (FindNextFile(hFind, &ffd ) != 0 && vmdplugin->api == NULL);
361 printf("\nCould not open any VMD library.\n");
365 printf("Compiled with dlopen?\n");
369 printf("Last error:\n%s\n", err);
374 if (vmdplugin->api == NULL)
376 printf("\nNo plugin for %s found\n", vmdplugin->filetype);
380 if (vmdplugin->api->abiversion < 10)
382 printf("\nPlugin and/or VMD is too old. At least VMD 1.8.6 is required.\n");
386 printf("\nUsing VMD plugin: %s (%s)\n", vmdplugin->api->name, vmdplugin->api->prettyname);
392 int read_first_vmd_frame(const char *fn, t_trxframe *fr)
394 molfile_timestep_metadata_t *metadata = NULL;
396 snew(fr->vmdplugin, 1);
397 if (!load_vmd_library(fn, fr->vmdplugin))
402 fr->vmdplugin->handle = fr->vmdplugin->api->open_file_read(fn, fr->vmdplugin->filetype, &fr->natoms);
404 if (!fr->vmdplugin->handle)
406 fprintf(stderr, "\nError: could not open file '%s' for reading.\n",
411 if (fr->natoms == MOLFILE_NUMATOMS_UNKNOWN)
413 fprintf(stderr, "\nFormat of file %s does not record number of atoms.\n", fn);
416 else if (fr->natoms == MOLFILE_NUMATOMS_NONE)
418 fprintf(stderr, "\nNo atoms found by VMD plugin in file %s.\n", fn );
421 else if (fr->natoms < 1) /*should not be reached*/
423 fprintf(stderr, "\nUnknown number of atoms %d for VMD plugin opening file %s.\n",
428 snew(fr->x, fr->natoms);
430 fr->vmdplugin->bV = 0;
431 if (fr->vmdplugin->api->abiversion > 10 && fr->vmdplugin->api->read_timestep_metadata)
433 fr->vmdplugin->api->read_timestep_metadata(fr->vmdplugin->handle, metadata);
435 fr->vmdplugin->bV = metadata->has_velocities;
436 if (fr->vmdplugin->bV)
438 snew(fr->v, fr->natoms);
444 "\nThis trajectory is being read with a VMD plug-in from before VMD"
445 "\nversion 1.8, or from a trajectory that lacks time step metadata."
446 "\nEither way, GROMACS cannot tell whether the trajectory has velocities.\n");