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40 #include "gmx_header_config.h"
44 /* Derived from PluginMgr.C and catdcd.c */
46 /* PluginMgr.C: Copyright: */
47 /***************************************************************************
49 *cr (C) Copyright 1995-2009 The Board of Trustees of the
50 *cr University of Illinois
51 *cr All Rights Reserved
53 Developed by: Theoretical and Computational Biophysics Group
54 University of Illinois at Urbana-Champaign
55 http://www.ks.uiuc.edu/
57 Permission is hereby granted, free of charge, to any person obtaining a copy of
58 this software and associated documentation files (the Software), to deal with
59 the Software without restriction, including without limitation the rights to
60 use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies
61 of the Software, and to permit persons to whom the Software is furnished to
62 do so, subject to the following conditions:
64 Redistributions of source code must retain the above copyright notice,
65 this list of conditions and the following disclaimers.
67 Redistributions in binary form must reproduce the above copyright notice,
68 this list of conditions and the following disclaimers in the documentation
69 and/or other materials provided with the distribution.
71 Neither the names of Theoretical and Computational Biophysics Group,
72 University of Illinois at Urbana-Champaign, nor the names of its contributors
73 may be used to endorse or promote products derived from this Software without
74 specific prior written permission.
76 THE SOFTWARE IS PROVIDED AS IS, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
77 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
78 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
79 THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR
80 OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE,
81 ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
82 OTHER DEALINGS WITH THE SOFTWARE.
83 ***************************************************************************/
85 /* catdcd.c: Copyright: */
86 /*****************************************************************************/
88 /* (C) Copyright 2001-2005 Justin Gullingsrud and the University of Illinois.*/
90 /*****************************************************************************/
98 * Plugin header files; get plugin source from www.ks.uiuc.edu/Research/vmd"
100 #include "molfile_plugin.h"
101 #include "vmddlopen.h"
102 #ifndef GMX_NATIVE_WINDOWS
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) {
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) {
136 /* Open the dll; try to execute the init function. */
137 void *handle, *ifunc, *registerfunc;
138 handle = vmddlopen(fullpath);
140 if (debug) fprintf(debug, "\nUnable to open dynamic library %s.\n%s\n", fullpath, vmddlerror()); /*only to debug because of stdc++ erros */
144 ifunc = vmddlsym(handle, "vmdplugin_init");
145 if (!ifunc || ((initfunc)(ifunc))()) {
146 printf("\nvmdplugin_init() for %s returned an error; plugin(s) not loaded.\n", fullpath);
151 registerfunc = vmddlsym(handle, "vmdplugin_register");
153 printf("\nDidn't find the register function in %s; plugin(s) not loaded.\n", fullpath);
157 /* Load plugins from the library.*/
158 ((regfunc)registerfunc)(vmdplugin, register_cb);
161 /* in case this library does not support the filetype, close it */
162 if (vmdplugin->api == NULL)
170 /*return: 1: success, 0: last frame, -1: error*/
171 gmx_bool read_next_vmd_frame(int status,t_trxframe *fr)
175 molfile_timestep_t ts;
178 fr->bV = fr->vmdplugin->bV;
181 snew(ts.coords, fr->natoms*3);
184 snew(ts.velocities, fr->natoms*3);
187 ts.coords = (float*)fr->x;
190 ts.velocities = (float*)fr->v;
194 rc = fr->vmdplugin->api->read_next_timestep(fr->vmdplugin->handle, fr->natoms, &ts);
197 fprintf(stderr, "\nError reading input file (error code %d)\n", rc);
201 fr->vmdplugin->api->close_file_read(fr->vmdplugin->handle);
206 for (i=0;i<fr->natoms;i++)
208 fr->x[i][0] = .1*ts.coords[i*3];
209 fr->x[i][1] = .1*ts.coords[i*3+1];
210 fr->x[i][2] = .1*ts.coords[i*3+2];
213 fr->v[i][0] = .1*ts.velocities[i*3];
214 fr->v[i][1] = .1*ts.velocities[i*3+1];
215 fr->v[i][2] = .1*ts.velocities[i*3+2];
221 sfree(ts.velocities);
224 for (i=0;i<fr->natoms;i++)
226 svmul(.1,fr->x[i],fr->x[i]);
229 svmul(.1,fr->v[i],fr->v[i]);
236 vec[0] = .1*ts.A; vec[1] = .1*ts.B; vec[2] = .1*ts.C;
237 angle[0] = ts.alpha; angle[1] = ts.beta; angle[2] = ts.gamma;
238 matrix_convert(fr->box,vec,angle);
239 if (fr->vmdplugin->api->abiversion>10)
242 fr->time = ts.physical_time;
253 static int load_vmd_library(const char *fn, t_gmxvmdplugin *vmdplugin)
255 char pathname[GMX_PATH_MAX],filename[GMX_PATH_MAX];
260 char pathenv_buffer[GMX_PATH_MAX];
261 #ifndef GMX_NATIVE_WINDOWS
263 const char *defpath_suffix = "/plugins/*/molfile";
264 const char *defpathenv = GMX_VMD_PLUGIN_PATH;
267 HANDLE hFind = INVALID_HANDLE_VALUE;
268 char progfolder[GMX_PATH_MAX];
269 char defpathenv[GMX_PATH_MAX];
270 const char *defpath_suffix = "\\plugins\\WIN32\\molfile";
271 SHGetFolderPath(NULL,CSIDL_PROGRAM_FILES,NULL,SHGFP_TYPE_CURRENT,progfolder);
272 sprintf(defpathenv,"%s\\University of Illinois\\VMD\\plugins\\WIN32\\molfile",progfolder);
275 vmdplugin->api = NULL;
276 vmdplugin->filetype = strrchr(fn,'.');
277 if (!vmdplugin->filetype)
281 vmdplugin->filetype++;
283 /* First look for an explicit path given at run time for the
284 * plugins, then an implicit run-time path, and finally for one
285 * given at configure time. This last might be hard-coded to the
286 * default for VMD installs. */
287 pathenv = getenv("VMD_PLUGIN_PATH");
290 pathenv = getenv("VMDDIR");
293 printf("\nNeither VMD_PLUGIN_PATH or VMDDIR set. ");
294 printf("Using default location:\n%s\n",defpathenv);
299 printf("\nVMD_PLUGIN_PATH no set, but VMDDIR is set. ");
301 _snprintf_s(pathenv_buffer, sizeof(pathenv_buffer), _TRUNCATE, "%s%s", pathenv, defpath_suffix);
303 snprintf(pathenv_buffer, sizeof(pathenv_buffer), "%s%s", pathenv, defpath_suffix);
305 printf("Using semi-default location:\n%s\n",pathenv_buffer);
306 pathenv = pathenv_buffer;
309 strncpy(pathname,pathenv,sizeof(pathname));
310 #ifndef GMX_NATIVE_WINDOWS
311 strcat(pathname,"/*.so");
312 glob(pathname, 0, NULL, &globbuf);
313 if (globbuf.gl_pathc == 0)
315 printf("\nNo VMD Plugins found\n"
316 "Set the environment variable VMD_PLUGIN_PATH to the molfile folder within the\n"
317 "VMD installation.\n"
318 "The architecture (e.g. 32bit versus 64bit) of Gromacs and VMD has to match.\n");
321 for (i=0; i<globbuf.gl_pathc && vmdplugin->api == NULL; i++)
323 /* FIXME: Undefined which plugin is chosen if more than one plugin
324 can read a certain file ending. Requires some additional command
325 line option or enviroment variable to specify which plugin should
328 ret|=load_sharedlibrary_plugins(globbuf.gl_pathv[i],vmdplugin);
332 strcat(pathname,"\\*.so");
333 hFind = FindFirstFile(pathname, &ffd);
334 if (INVALID_HANDLE_VALUE == hFind)
336 printf("\nNo VMD Plugins found\n");
341 sprintf(filename,"%s\\%s",pathenv,ffd.cFileName);
342 ret|=load_sharedlibrary_plugins(filename,vmdplugin);
344 while (FindNextFile(hFind, &ffd ) != 0 && vmdplugin->api == NULL );
350 printf("\nCould not open any VMD library.\n");
354 printf("Compiled with dlopen?\n");
358 printf("Last error:\n%s\n",err);
363 if (vmdplugin->api == NULL)
365 printf("\nNo plugin for %s found\n",vmdplugin->filetype);
369 if (vmdplugin->api->abiversion < 10)
371 printf("\nPlugin and/or VMD is too old. At least VMD 1.8.6 is required.\n");
375 printf("\nUsing VMD plugin: %s (%s)\n",vmdplugin->api->name,vmdplugin->api->prettyname);
381 int read_first_vmd_frame(int *status,const char *fn,t_trxframe *fr,int flags)
383 molfile_timestep_metadata_t *metadata=NULL;
385 snew(fr->vmdplugin,1);
386 if (!load_vmd_library(fn,fr->vmdplugin))
391 fr->vmdplugin->handle = fr->vmdplugin->api->open_file_read(fn, fr->vmdplugin->filetype, &fr->natoms);
393 if (!fr->vmdplugin->handle) {
394 fprintf(stderr, "\nError: could not open file '%s' for reading.\n",
399 if (fr->natoms == MOLFILE_NUMATOMS_UNKNOWN) {
400 fprintf(stderr, "\nFormat of file %s does not record number of atoms.\n", fn);
402 } else if (fr->natoms == MOLFILE_NUMATOMS_NONE) {
403 fprintf(stderr, "\nNo atoms found by VMD plugin in file %s.\n", fn );
405 } else if (fr->natoms < 1) { /*should not be reached*/
406 fprintf(stderr, "\nUnknown number of atoms %d for VMD plugin opening file %s.\n",
411 snew(fr->x,fr->natoms);
413 fr->vmdplugin->bV = 0;
414 if (fr->vmdplugin->api->abiversion > 10 && fr->vmdplugin->api->read_timestep_metadata)
416 fr->vmdplugin->api->read_timestep_metadata(fr->vmdplugin->handle, metadata);
418 fr->vmdplugin->bV = metadata->has_velocities;
419 if (fr->vmdplugin->bV)
421 snew(fr->v,fr->natoms);
427 "\nThis trajectory is being read with a VMD plug-in from before VMD"
428 "\nversion 1.8, or from a trajectory that lacks time step metadata."
429 "\nEither way, GROMACS cannot tell whether the trajectory has velocities.\n");