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