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36 * Registers command-line modules for pre-5.0 binaries.
38 * \author Teemu Murtola <teemu.murtola@gmail.com>
42 #include "legacymodules.h"
46 #include "gromacs/commandline/cmdlinemodule.h"
47 #include "gromacs/commandline/cmdlinemodulemanager.h"
48 #include "gromacs/gmxana/gmx_ana.h"
49 #include "gromacs/gmxpreprocess/genconf.h"
50 #include "gromacs/gmxpreprocess/grompp.h"
51 #include "gromacs/gmxpreprocess/insert-molecules.h"
52 #include "gromacs/gmxpreprocess/pdb2gmx.h"
53 #include "gromacs/gmxpreprocess/protonate.h"
54 #include "gromacs/gmxpreprocess/solvate.h"
55 #include "gromacs/gmxpreprocess/x2top.h"
56 #include "gromacs/tools/check.h"
57 #include "gromacs/tools/convert_tpr.h"
58 #include "gromacs/tools/dump.h"
60 #include "mdrun/mdrun_main.h"
61 #include "view/view.h"
67 * Command line module that provides information about obsolescence.
69 * Prints a message directing the user to a wiki page describing replacement
72 class ObsoleteToolModule : public gmx::CommandLineModuleInterface
75 //! Creates an obsolete tool module for a tool with the given name.
76 explicit ObsoleteToolModule(const char *name)
81 virtual const char *name() const
85 virtual const char *shortDescription() const
90 virtual void init(gmx::CommandLineModuleSettings * /*settings*/)
93 virtual int run(int /*argc*/, char * /*argv*/[])
98 virtual void writeHelp(const gmx::CommandLineHelpContext & /*context*/) const
104 void printMessage() const
107 "This tool has been removed from Gromacs 5.0. Please see\n"
108 " http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0\n"
109 "for ideas how to perform the same tasks with the "
116 // TODO: Consider removing duplication with CMainCommandLineModule from
117 // cmdlinemodulemanager.cpp.
118 class NoNiceModule : public gmx::CommandLineModuleInterface
121 //! \copydoc gmx::CommandLineModuleManager::CMainFunction
122 typedef gmx::CommandLineModuleManager::CMainFunction CMainFunction;
125 * Creates a wrapper module for the given main function.
127 * \param[in] name Name for the module.
128 * \param[in] shortDescription One-line description for the module.
129 * \param[in] mainFunction Main function to wrap.
133 NoNiceModule(const char *name, const char *shortDescription,
134 CMainFunction mainFunction)
135 : name_(name), shortDescription_(shortDescription),
136 mainFunction_(mainFunction)
140 virtual const char *name() const
144 virtual const char *shortDescription() const
146 return shortDescription_;
149 virtual void init(gmx::CommandLineModuleSettings *settings)
151 settings->setDefaultNiceLevel(0);
153 virtual int run(int argc, char *argv[])
155 return mainFunction_(argc, argv);
157 virtual void writeHelp(const gmx::CommandLineHelpContext &context) const
159 writeCommandLineHelpCMain(context, name_, mainFunction_);
164 const char *shortDescription_;
165 CMainFunction mainFunction_;
169 * Convenience function for creating and registering a module.
171 * \param[in] manager Module manager to which to register the module.
172 * \param[in] mainFunction Main function to wrap.
173 * \param[in] name Name for the new module.
174 * \param[in] shortDescription One-line description for the new module.
176 void registerModule(gmx::CommandLineModuleManager *manager,
177 gmx::CommandLineModuleManager::CMainFunction mainFunction,
178 const char *name, const char *shortDescription)
180 manager->addModuleCMain(name, shortDescription, mainFunction);
184 * Convenience function for creating and registering a module that defaults to
187 * \param[in] manager Module manager to which to register the module.
188 * \param[in] mainFunction Main function to wrap.
189 * \param[in] name Name for the new module.
190 * \param[in] shortDescription One-line description for the new module.
192 void registerModuleNoNice(gmx::CommandLineModuleManager *manager,
193 gmx::CommandLineModuleManager::CMainFunction mainFunction,
194 const char *name, const char *shortDescription)
196 gmx::CommandLineModulePointer module(
197 new NoNiceModule(name, shortDescription, mainFunction));
198 manager->addModule(move(module));
202 * Convenience function for registering a module for an obsolete tool.
204 * \param[in] manager Module manager to which to register the module.
205 * \param[in] name Name for the obsolete tool.
207 void registerObsoleteTool(gmx::CommandLineModuleManager *manager,
210 gmx::CommandLineModulePointer module(new ObsoleteToolModule(name));
211 manager->addModule(move(module));
216 void registerLegacyModules(gmx::CommandLineModuleManager *manager)
218 // Modules from this directory (were in src/kernel/).
219 registerModule(manager, &gmx_check, "check",
220 "Check and compare files");
221 registerModule(manager, &gmx_dump, "dump",
222 "Make binary files human readable");
223 registerModule(manager, &gmx_grompp, "grompp",
224 "Make a run input file");
225 registerModule(manager, &gmx_pdb2gmx, "pdb2gmx",
226 "Convert coordinate files to topology and FF-compliant coordinate files");
227 registerModule(manager, &gmx_convert_tpr, "convert-tpr",
228 "Make a modifed run-input file");
229 registerObsoleteTool(manager, "tpbconv");
231 registerModule(manager, &gmx_protonate, "protonate",
232 "Protonate structures");
233 registerModule(manager, &gmx_x2top, "x2top",
234 "Generate a primitive topology from coordinates");
236 registerModuleNoNice(manager, &gmx_mdrun, "mdrun",
237 "Perform a simulation, do a normal mode analysis or an energy minimization");
239 // Modules from gmx_ana.h.
240 registerModule(manager, &gmx_do_dssp, "do_dssp",
241 "Assign secondary structure and calculate solvent accessible surface area");
242 registerModule(manager, &gmx_editconf, "editconf",
243 "Convert and manipulates structure files");
244 registerModule(manager, &gmx_eneconv, "eneconv",
245 "Convert energy files");
246 registerModule(manager, &gmx_solvate, "solvate",
248 registerModule(manager, &gmx_insert_molecules, "insert-molecules",
249 "Insert molecules into existing vacancies");
250 registerObsoleteTool(manager, "genbox");
251 registerModule(manager, &gmx_genconf, "genconf",
252 "Multiply a conformation in 'random' orientations");
253 registerModule(manager, &gmx_genion, "genion",
254 "Generate monoatomic ions on energetically favorable positions");
255 registerModule(manager, &gmx_genpr, "genrestr",
256 "Generate position restraints or distance restraints for index groups");
257 registerModule(manager, &gmx_make_edi, "make_edi",
258 "Generate input files for essential dynamics sampling");
259 registerModule(manager, &gmx_make_ndx, "make_ndx",
261 registerModule(manager, &gmx_mk_angndx, "mk_angndx",
262 "Generate index files for 'gmx angle'");
263 registerModule(manager, &gmx_trjcat, "trjcat",
264 "Concatenate trajectory files");
265 registerModule(manager, &gmx_trjconv, "trjconv",
266 "Convert and manipulates trajectory files");
267 registerModule(manager, &gmx_trjorder, "trjorder",
268 "Order molecules according to their distance to a group");
269 registerModule(manager, &gmx_xpm2ps, "xpm2ps",
270 "Convert XPM (XPixelMap) matrices to postscript or XPM");
272 registerModule(manager, &gmx_anadock, "anadock",
273 "Cluster structures from Autodock runs");
274 registerModule(manager, &gmx_anaeig, "anaeig",
275 "Analyze eigenvectors/normal modes");
276 registerModule(manager, &gmx_analyze, "analyze",
277 "Analyze data sets");
278 registerModule(manager, &gmx_g_angle, "angle",
279 "Calculate distributions and correlations for angles and dihedrals");
280 registerModule(manager, &gmx_bar, "bar",
281 "Calculate free energy difference estimates through Bennett's acceptance ratio");
282 registerObsoleteTool(manager, "bond");
283 registerObsoleteTool(manager, "dist");
284 registerObsoleteTool(manager, "sas");
285 registerObsoleteTool(manager, "sgangle");
287 registerModule(manager, &gmx_bundle, "bundle",
288 "Analyze bundles of axes, e.g., helices");
289 registerModule(manager, &gmx_chi, "chi",
290 "Calculate everything you want to know about chi and other dihedrals");
291 registerModule(manager, &gmx_cluster, "cluster",
292 "Cluster structures");
293 registerModule(manager, &gmx_clustsize, "clustsize",
294 "Calculate size distributions of atomic clusters");
295 registerModule(manager, &gmx_confrms, "confrms",
296 "Fit two structures and calculates the RMSD");
297 registerModule(manager, &gmx_covar, "covar",
298 "Calculate and diagonalize the covariance matrix");
299 registerModule(manager, &gmx_current, "current",
300 "Calculate dielectric constants and current autocorrelation function");
301 registerModule(manager, &gmx_density, "density",
302 "Calculate the density of the system");
303 registerModule(manager, &gmx_densmap, "densmap",
304 "Calculate 2D planar or axial-radial density maps");
305 registerModule(manager, &gmx_densorder, "densorder",
306 "Calculate surface fluctuations");
307 registerModule(manager, &gmx_dielectric, "dielectric",
308 "Calculate frequency dependent dielectric constants");
309 registerModule(manager, &gmx_dipoles, "dipoles",
310 "Compute the total dipole plus fluctuations");
311 registerModule(manager, &gmx_disre, "disre",
312 "Analyze distance restraints");
313 registerModule(manager, &gmx_dos, "dos",
314 "Analyze density of states and properties based on that");
315 registerModule(manager, &gmx_dyecoupl, "dyecoupl",
316 "Extract dye dynamics from trajectories");
317 registerModule(manager, &gmx_dyndom, "dyndom",
318 "Interpolate and extrapolate structure rotations");
319 registerModule(manager, &gmx_enemat, "enemat",
320 "Extract an energy matrix from an energy file");
321 registerModule(manager, &gmx_energy, "energy",
322 "Writes energies to xvg files and display averages");
323 registerModule(manager, &gmx_filter, "filter",
324 "Frequency filter trajectories, useful for making smooth movies");
325 registerModule(manager, &gmx_gyrate, "gyrate",
326 "Calculate the radius of gyration");
327 registerModule(manager, &gmx_h2order, "h2order",
328 "Compute the orientation of water molecules");
329 registerModule(manager, &gmx_hbond, "hbond",
330 "Compute and analyze hydrogen bonds");
331 registerModule(manager, &gmx_helix, "helix",
332 "Calculate basic properties of alpha helices");
333 registerModule(manager, &gmx_helixorient, "helixorient",
334 "Calculate local pitch/bending/rotation/orientation inside helices");
335 registerModule(manager, &gmx_hydorder, "hydorder",
336 "Compute tetrahedrality parameters around a given atom");
337 registerModule(manager, &gmx_lie, "lie",
338 "Estimate free energy from linear combinations");
339 registerModule(manager, &gmx_mdmat, "mdmat",
340 "Calculate residue contact maps");
341 registerModule(manager, &gmx_mindist, "mindist",
342 "Calculate the minimum distance between two groups");
343 registerModule(manager, &gmx_morph, "morph",
344 "Interpolate linearly between conformations");
345 registerModule(manager, &gmx_msd, "msd",
346 "Calculates mean square displacements");
347 registerModule(manager, &gmx_nmeig, "nmeig",
348 "Diagonalize the Hessian for normal mode analysis");
349 registerModule(manager, &gmx_nmens, "nmens",
350 "Generate an ensemble of structures from the normal modes");
351 registerModule(manager, &gmx_nmtraj, "nmtraj",
352 "Generate a virtual oscillating trajectory from an eigenvector");
353 registerModule(manager, &gmx_options, "options", NULL);
354 registerModule(manager, &gmx_order, "order",
355 "Compute the order parameter per atom for carbon tails");
356 registerModule(manager, &gmx_pme_error, "pme_error",
357 "Estimate the error of using PME with a given input file");
358 registerModule(manager, &gmx_polystat, "polystat",
359 "Calculate static properties of polymers");
360 registerModule(manager, &gmx_potential, "potential",
361 "Calculate the electrostatic potential across the box");
362 registerModule(manager, &gmx_principal, "principal",
363 "Calculate principal axes of inertia for a group of atoms");
364 registerModule(manager, &gmx_rama, "rama",
365 "Compute Ramachandran plots");
366 registerModule(manager, &gmx_rdf, "rdf",
367 "Calculate radial distribution functions");
368 registerModule(manager, &gmx_rms, "rms",
369 "Calculate RMSDs with a reference structure and RMSD matrices");
370 registerModule(manager, &gmx_rmsdist, "rmsdist",
371 "Calculate atom pair distances averaged with power -2, -3 or -6");
372 registerModule(manager, &gmx_rmsf, "rmsf",
373 "Calculate atomic fluctuations");
374 registerModule(manager, &gmx_rotacf, "rotacf",
375 "Calculate the rotational correlation function for molecules");
376 registerModule(manager, &gmx_rotmat, "rotmat",
377 "Plot the rotation matrix for fitting to a reference structure");
378 registerModule(manager, &gmx_saltbr, "saltbr",
379 "Compute salt bridges");
380 registerModule(manager, &gmx_sans, "sans",
381 "Compute small angle neutron scattering spectra");
382 registerModule(manager, &gmx_saxs, "saxs",
383 "Compute small angle X-ray scattering spectra");
384 registerModule(manager, &gmx_sham, "sham",
385 "Compute free energies or other histograms from histograms");
386 registerModule(manager, &gmx_sigeps, "sigeps",
387 "Convert c6/12 or c6/cn combinations to and from sigma/epsilon");
388 registerModule(manager, &gmx_sorient, "sorient",
389 "Analyze solvent orientation around solutes");
390 registerModule(manager, &gmx_spatial, "spatial",
391 "Calculate the spatial distribution function");
392 registerModule(manager, &gmx_spol, "spol",
393 "Analyze solvent dipole orientation and polarization around solutes");
394 registerModule(manager, &gmx_tcaf, "tcaf",
395 "Calculate viscosities of liquids");
396 registerModule(manager, &gmx_traj, "traj",
397 "Plot x, v, f, box, temperature and rotational energy from trajectories");
398 registerModule(manager, &gmx_tune_pme, "tune_pme",
399 "Time mdrun as a function of PME ranks to optimize settings");
400 registerModule(manager, &gmx_vanhove, "vanhove",
401 "Compute Van Hove displacement and correlation functions");
402 registerModule(manager, &gmx_velacc, "velacc",
403 "Calculate velocity autocorrelation functions");
404 registerModule(manager, &gmx_wham, "wham",
405 "Perform weighted histogram analysis after umbrella sampling");
406 registerModule(manager, &gmx_wheel, "wheel",
407 "Plot helical wheels");
408 registerModuleNoNice(manager, &gmx_view, "view",
409 "View a trajectory on an X-Windows terminal");
412 gmx::CommandLineModuleGroup group =
413 manager->addModuleGroup("Generating topologies and coordinates");
414 group.addModuleWithDescription("editconf", "Edit the box and write subgroups");
415 group.addModule("protonate");
416 group.addModule("x2top");
417 group.addModule("solvate");
418 group.addModule("insert-molecules");
419 group.addModule("genconf");
420 group.addModule("genion");
421 group.addModule("genrestr");
422 group.addModule("pdb2gmx");
425 gmx::CommandLineModuleGroup group =
426 manager->addModuleGroup("Running a simulation");
427 group.addModule("grompp");
428 group.addModule("mdrun");
429 group.addModule("convert-tpr");
432 gmx::CommandLineModuleGroup group =
433 manager->addModuleGroup("Viewing trajectories");
434 group.addModule("nmtraj");
435 group.addModule("view");
438 gmx::CommandLineModuleGroup group =
439 manager->addModuleGroup("Processing energies");
440 group.addModule("enemat");
441 group.addModule("energy");
442 group.addModuleWithDescription("mdrun", "(Re)calculate energies for trajectory frames with -rerun");
445 gmx::CommandLineModuleGroup group =
446 manager->addModuleGroup("Converting files");
447 group.addModule("editconf");
448 group.addModule("eneconv");
449 group.addModule("sigeps");
450 group.addModule("trjcat");
451 group.addModule("trjconv");
452 group.addModule("xpm2ps");
455 gmx::CommandLineModuleGroup group =
456 manager->addModuleGroup("Tools");
457 group.addModule("analyze");
458 group.addModule("dyndom");
459 group.addModule("filter");
460 group.addModule("lie");
461 group.addModule("morph");
462 group.addModule("pme_error");
463 group.addModule("sham");
464 group.addModule("spatial");
465 group.addModule("traj");
466 group.addModule("tune_pme");
467 group.addModule("wham");
468 group.addModule("check");
469 group.addModule("dump");
470 group.addModule("make_ndx");
471 group.addModule("mk_angndx");
472 group.addModule("trjorder");
473 group.addModule("xpm2ps");
476 gmx::CommandLineModuleGroup group =
477 manager->addModuleGroup("Distances between structures");
478 group.addModule("cluster");
479 group.addModule("confrms");
480 group.addModule("rms");
481 group.addModule("rmsf");
484 gmx::CommandLineModuleGroup group =
485 manager->addModuleGroup("Distances in structures over time");
486 group.addModule("mindist");
487 group.addModule("mdmat");
488 group.addModule("polystat");
489 group.addModule("rmsdist");
492 gmx::CommandLineModuleGroup group =
493 manager->addModuleGroup("Mass distribution properties over time");
494 group.addModule("gyrate");
495 group.addModule("msd");
496 group.addModule("polystat");
497 group.addModule("rdf");
498 group.addModule("rotacf");
499 group.addModule("rotmat");
500 group.addModule("sans");
501 group.addModule("saxs");
502 group.addModule("traj");
503 group.addModule("vanhove");
506 gmx::CommandLineModuleGroup group =
507 manager->addModuleGroup("Analyzing bonded interactions");
508 group.addModule("angle");
509 group.addModule("mk_angndx");
512 gmx::CommandLineModuleGroup group =
513 manager->addModuleGroup("Structural properties");
514 group.addModule("anadock");
515 group.addModule("bundle");
516 group.addModule("clustsize");
517 group.addModule("disre");
518 group.addModule("hbond");
519 group.addModule("order");
520 group.addModule("principal");
521 group.addModule("rdf");
522 group.addModule("saltbr");
523 group.addModule("sorient");
524 group.addModule("spol");
527 gmx::CommandLineModuleGroup group =
528 manager->addModuleGroup("Kinetic properties");
529 group.addModule("bar");
530 group.addModule("current");
531 group.addModule("dos");
532 group.addModule("dyecoupl");
533 group.addModule("principal");
534 group.addModule("tcaf");
535 group.addModule("traj");
536 group.addModule("vanhove");
537 group.addModule("velacc");
540 gmx::CommandLineModuleGroup group =
541 manager->addModuleGroup("Electrostatic properties");
542 group.addModule("current");
543 group.addModule("dielectric");
544 group.addModule("dipoles");
545 group.addModule("potential");
546 group.addModule("spol");
547 group.addModule("genion");
550 gmx::CommandLineModuleGroup group =
551 manager->addModuleGroup("Protein-specific analysis");
552 group.addModule("do_dssp");
553 group.addModule("chi");
554 group.addModule("helix");
555 group.addModule("helixorient");
556 group.addModule("rama");
557 group.addModule("wheel");
560 gmx::CommandLineModuleGroup group =
561 manager->addModuleGroup("Interfaces");
562 group.addModule("bundle");
563 group.addModule("density");
564 group.addModule("densmap");
565 group.addModule("densorder");
566 group.addModule("h2order");
567 group.addModule("hydorder");
568 group.addModule("order");
569 group.addModule("potential");
572 gmx::CommandLineModuleGroup group =
573 manager->addModuleGroup("Covariance analysis");
574 group.addModuleWithDescription("anaeig", "Analyze the eigenvectors");
575 group.addModule("covar");
576 group.addModule("make_edi");
579 gmx::CommandLineModuleGroup group =
580 manager->addModuleGroup("Normal modes");
581 group.addModuleWithDescription("anaeig", "Analyze the normal modes");
582 group.addModule("nmeig");
583 group.addModule("nmtraj");
584 group.addModule("nmens");
585 group.addModule("grompp");
586 group.addModuleWithDescription("mdrun", "Find a potential energy minimum and calculate the Hessian");