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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/commandline/cmdlineoptionsmodule.h"
49 #include "gromacs/gmxana/gmx_ana.h"
50 #include "gromacs/gmxpreprocess/editconf.h"
51 #include "gromacs/gmxpreprocess/genconf.h"
52 #include "gromacs/gmxpreprocess/genion.h"
53 #include "gromacs/gmxpreprocess/genrestr.h"
54 #include "gromacs/gmxpreprocess/grompp.h"
55 #include "gromacs/gmxpreprocess/insert_molecules.h"
56 #include "gromacs/gmxpreprocess/pdb2gmx.h"
57 #include "gromacs/gmxpreprocess/solvate.h"
58 #include "gromacs/gmxpreprocess/x2top.h"
59 #include "gromacs/tools/check.h"
60 #include "gromacs/tools/convert_tpr.h"
61 #include "gromacs/tools/dump.h"
62 #include "gromacs/tools/report_methods.h"
64 #include "mdrun/mdrun_main.h"
65 #include "view/view.h"
71 * Command line module that provides information about obsolescence.
73 * Prints a message directing the user to a wiki page describing replacement
76 class ObsoleteToolModule : public gmx::ICommandLineModule
79 //! Creates an obsolete tool module for a tool with the given name.
80 explicit ObsoleteToolModule(const char *name)
85 const char *name() const override
89 const char *shortDescription() const override
94 void init(gmx::CommandLineModuleSettings * /*settings*/) override
97 int run(int /*argc*/, char * /*argv*/[]) override
102 void writeHelp(const gmx::CommandLineHelpContext & /*context*/) const override
108 void printMessage() const
111 "This tool is no longer present in GROMACS. Please see\n"
112 " http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/user-guide/cmdline.html#command-changes\n"
113 "for ideas how to perform the same tasks with the "
120 //! Initializer for a module that defaults to nice level zero.
121 void initSettingsNoNice(gmx::CommandLineModuleSettings *settings)
123 settings->setDefaultNiceLevel(0);
127 * Convenience function for creating and registering a module.
129 * \param[in] manager Module manager to which to register the module.
130 * \param[in] mainFunction Main function to wrap.
131 * \param[in] name Name for the new module.
132 * \param[in] shortDescription One-line description for the new module.
134 void registerModule(gmx::CommandLineModuleManager *manager,
135 gmx::CommandLineModuleManager::CMainFunction mainFunction,
136 const char *name, const char *shortDescription)
138 manager->addModuleCMain(name, shortDescription, mainFunction);
142 * Convenience function for creating and registering a module that defaults to
145 * \param[in] manager Module manager to which to register the module.
146 * \param[in] mainFunction Main function to wrap.
147 * \param[in] name Name for the new module.
148 * \param[in] shortDescription One-line description for the new module.
150 void registerModuleNoNice(gmx::CommandLineModuleManager *manager,
151 gmx::CommandLineModuleManager::CMainFunction mainFunction,
152 const char *name, const char *shortDescription)
154 manager->addModuleCMainWithSettings(name, shortDescription, mainFunction,
155 &initSettingsNoNice);
159 * Convenience function for registering a module for an obsolete tool.
161 * \param[in] manager Module manager to which to register the module.
162 * \param[in] name Name for the obsolete tool.
164 void registerObsoleteTool(gmx::CommandLineModuleManager *manager,
167 gmx::CommandLineModulePointer module(new ObsoleteToolModule(name));
168 manager->addModule(std::move(module));
173 void registerLegacyModules(gmx::CommandLineModuleManager *manager)
175 registerModule(manager, &gmx_check, "check",
176 "Check and compare files");
177 registerModule(manager, &gmx::gmx_dump, "dump",
178 "Make binary files human readable");
179 registerModule(manager, &gmx_grompp, "grompp",
180 "Make a run input file");
181 registerModule(manager, &gmx_convert_tpr, "convert-tpr",
182 "Make a modifed run-input file");
183 registerObsoleteTool(manager, "tpbconv");
184 registerModule(manager, &gmx_x2top, "x2top",
185 "Generate a primitive topology from coordinates");
187 registerModuleNoNice(manager, &gmx::gmx_mdrun, "mdrun",
188 "Perform a simulation, do a normal mode analysis or an energy minimization");
190 gmx::ICommandLineOptionsModule::registerModuleFactory(
191 manager, gmx::InsertMoleculesInfo::name(),
192 gmx::InsertMoleculesInfo::shortDescription(),
193 &gmx::InsertMoleculesInfo::create);
195 gmx::ICommandLineOptionsModule::registerModuleFactory(
196 manager, gmx::ReportMethodsInfo::name,
197 gmx::ReportMethodsInfo::shortDescription,
198 &gmx::ReportMethodsInfo::create);
200 gmx::ICommandLineOptionsModule::registerModuleFactory(
201 manager, gmx::pdb2gmxInfo::name,
202 gmx::pdb2gmxInfo::shortDescription,
203 &gmx::pdb2gmxInfo::create);
205 // Modules from gmx_ana.h.
206 registerModule(manager, &gmx_do_dssp, "do_dssp",
207 "Assign secondary structure and calculate solvent accessible surface area");
208 registerModule(manager, &gmx_editconf, "editconf",
209 "Convert and manipulates structure files");
210 registerModule(manager, &gmx_eneconv, "eneconv",
211 "Convert energy files");
212 registerModule(manager, &gmx_solvate, "solvate",
214 registerObsoleteTool(manager, "genbox");
215 registerModule(manager, &gmx_genconf, "genconf",
216 "Multiply a conformation in 'random' orientations");
217 registerModule(manager, &gmx_genion, "genion",
218 "Generate monoatomic ions on energetically favorable positions");
219 registerModule(manager, &gmx_genrestr, "genrestr",
220 "Generate position restraints or distance restraints for index groups");
221 registerModule(manager, &gmx_make_edi, "make_edi",
222 "Generate input files for essential dynamics sampling");
223 registerModule(manager, &gmx_make_ndx, "make_ndx",
225 registerModule(manager, &gmx_mk_angndx, "mk_angndx",
226 "Generate index files for 'gmx angle'");
227 registerModule(manager, &gmx_trjcat, "trjcat",
228 "Concatenate trajectory files");
229 registerModule(manager, &gmx_trjconv, "trjconv",
230 "Convert and manipulates trajectory files");
231 registerModule(manager, &gmx_trjorder, "trjorder",
232 "Order molecules according to their distance to a group");
233 registerModule(manager, &gmx_xpm2ps, "xpm2ps",
234 "Convert XPM (XPixelMap) matrices to postscript or XPM");
236 registerModule(manager, &gmx_anaeig, "anaeig",
237 "Analyze eigenvectors/normal modes");
238 registerModule(manager, &gmx_analyze, "analyze",
239 "Analyze data sets");
240 registerModule(manager, &gmx_g_angle, "angle",
241 "Calculate distributions and correlations for angles and dihedrals");
242 registerModule(manager, &gmx_awh, "awh",
243 "Extract data from an accelerated weight histogram (AWH) run");
244 registerModule(manager, &gmx_bar, "bar",
245 "Calculate free energy difference estimates through Bennett's acceptance ratio");
246 registerObsoleteTool(manager, "bond");
247 registerObsoleteTool(manager, "dist");
248 registerObsoleteTool(manager, "sas");
249 registerObsoleteTool(manager, "sgangle");
251 registerModule(manager, &gmx_bundle, "bundle",
252 "Analyze bundles of axes, e.g., helices");
253 registerModule(manager, &gmx_chi, "chi",
254 "Calculate everything you want to know about chi and other dihedrals");
255 registerModule(manager, &gmx_cluster, "cluster",
256 "Cluster structures");
257 registerModule(manager, &gmx_clustsize, "clustsize",
258 "Calculate size distributions of atomic clusters");
259 registerModule(manager, &gmx_confrms, "confrms",
260 "Fit two structures and calculates the RMSD");
261 registerModule(manager, &gmx_covar, "covar",
262 "Calculate and diagonalize the covariance matrix");
263 registerModule(manager, &gmx_current, "current",
264 "Calculate dielectric constants and current autocorrelation function");
265 registerModule(manager, &gmx_density, "density",
266 "Calculate the density of the system");
267 registerModule(manager, &gmx_densmap, "densmap",
268 "Calculate 2D planar or axial-radial density maps");
269 registerModule(manager, &gmx_densorder, "densorder",
270 "Calculate surface fluctuations");
271 registerModule(manager, &gmx_dielectric, "dielectric",
272 "Calculate frequency dependent dielectric constants");
273 registerModule(manager, &gmx_dipoles, "dipoles",
274 "Compute the total dipole plus fluctuations");
275 registerModule(manager, &gmx_disre, "disre",
276 "Analyze distance restraints");
277 registerModule(manager, &gmx_dos, "dos",
278 "Analyze density of states and properties based on that");
279 registerModule(manager, &gmx_dyecoupl, "dyecoupl",
280 "Extract dye dynamics from trajectories");
281 registerModule(manager, &gmx_enemat, "enemat",
282 "Extract an energy matrix from an energy file");
283 registerModule(manager, &gmx_energy, "energy",
284 "Writes energies to xvg files and display averages");
285 registerModule(manager, &gmx_filter, "filter",
286 "Frequency filter trajectories, useful for making smooth movies");
287 registerModule(manager, &gmx_gyrate, "gyrate",
288 "Calculate the radius of gyration");
289 registerModule(manager, &gmx_h2order, "h2order",
290 "Compute the orientation of water molecules");
291 registerModule(manager, &gmx_hbond, "hbond",
292 "Compute and analyze hydrogen bonds");
293 registerModule(manager, &gmx_helix, "helix",
294 "Calculate basic properties of alpha helices");
295 registerModule(manager, &gmx_helixorient, "helixorient",
296 "Calculate local pitch/bending/rotation/orientation inside helices");
297 registerModule(manager, &gmx_hydorder, "hydorder",
298 "Compute tetrahedrality parameters around a given atom");
299 registerModule(manager, &gmx_lie, "lie",
300 "Estimate free energy from linear combinations");
301 registerModule(manager, &gmx_mdmat, "mdmat",
302 "Calculate residue contact maps");
303 registerModule(manager, &gmx_mindist, "mindist",
304 "Calculate the minimum distance between two groups");
305 registerModule(manager, &gmx_msd, "msd",
306 "Calculates mean square displacements");
307 registerModule(manager, &gmx_nmeig, "nmeig",
308 "Diagonalize the Hessian for normal mode analysis");
309 registerModule(manager, &gmx_nmens, "nmens",
310 "Generate an ensemble of structures from the normal modes");
311 registerModule(manager, &gmx_nmr, "nmr",
312 "Analyze nuclear magnetic resonance properties from an energy file");
313 registerModule(manager, &gmx_nmtraj, "nmtraj",
314 "Generate a virtual oscillating trajectory from an eigenvector");
315 registerModule(manager, &gmx_order, "order",
316 "Compute the order parameter per atom for carbon tails");
317 registerModule(manager, &gmx_pme_error, "pme_error",
318 "Estimate the error of using PME with a given input file");
319 registerModule(manager, &gmx_polystat, "polystat",
320 "Calculate static properties of polymers");
321 registerModule(manager, &gmx_potential, "potential",
322 "Calculate the electrostatic potential across the box");
323 registerModule(manager, &gmx_principal, "principal",
324 "Calculate principal axes of inertia for a group of atoms");
325 registerModule(manager, &gmx_rama, "rama",
326 "Compute Ramachandran plots");
327 registerModule(manager, &gmx_rms, "rms",
328 "Calculate RMSDs with a reference structure and RMSD matrices");
329 registerModule(manager, &gmx_rmsdist, "rmsdist",
330 "Calculate atom pair distances averaged with power -2, -3 or -6");
331 registerModule(manager, &gmx_rmsf, "rmsf",
332 "Calculate atomic fluctuations");
333 registerModule(manager, &gmx_rotacf, "rotacf",
334 "Calculate the rotational correlation function for molecules");
335 registerModule(manager, &gmx_rotmat, "rotmat",
336 "Plot the rotation matrix for fitting to a reference structure");
337 registerModule(manager, &gmx_saltbr, "saltbr",
338 "Compute salt bridges");
339 registerModule(manager, &gmx_sans, "sans",
340 "Compute small angle neutron scattering spectra");
341 registerModule(manager, &gmx_saxs, "saxs",
342 "Compute small angle X-ray scattering spectra");
343 registerModule(manager, &gmx_sham, "sham",
344 "Compute free energies or other histograms from histograms");
345 registerModule(manager, &gmx_sigeps, "sigeps",
346 "Convert c6/12 or c6/cn combinations to and from sigma/epsilon");
347 registerModule(manager, &gmx_sorient, "sorient",
348 "Analyze solvent orientation around solutes");
349 registerModule(manager, &gmx_spatial, "spatial",
350 "Calculate the spatial distribution function");
351 registerModule(manager, &gmx_spol, "spol",
352 "Analyze solvent dipole orientation and polarization around solutes");
353 registerModule(manager, &gmx_tcaf, "tcaf",
354 "Calculate viscosities of liquids");
355 registerModule(manager, &gmx_traj, "traj",
356 "Plot x, v, f, box, temperature and rotational energy from trajectories");
357 registerModule(manager, &gmx_tune_pme, "tune_pme",
358 "Time mdrun as a function of PME ranks to optimize settings");
359 registerModule(manager, &gmx_vanhove, "vanhove",
360 "Compute Van Hove displacement and correlation functions");
361 registerModule(manager, &gmx_velacc, "velacc",
362 "Calculate velocity autocorrelation functions");
363 registerModule(manager, &gmx_wham, "wham",
364 "Perform weighted histogram analysis after umbrella sampling");
365 registerModule(manager, &gmx_wheel, "wheel",
366 "Plot helical wheels");
367 registerModuleNoNice(manager, &gmx_view, "view",
368 "View a trajectory on an X-Windows terminal");
371 gmx::CommandLineModuleGroup group =
372 manager->addModuleGroup("Generating topologies and coordinates");
373 group.addModuleWithDescription("editconf", "Edit the box and write subgroups");
374 group.addModule("x2top");
375 group.addModule("solvate");
376 group.addModule("insert-molecules");
377 group.addModule("genconf");
378 group.addModule("genion");
379 group.addModule("genrestr");
380 group.addModule("pdb2gmx");
383 gmx::CommandLineModuleGroup group =
384 manager->addModuleGroup("Running a simulation");
385 group.addModule("grompp");
386 group.addModule("mdrun");
387 group.addModule("convert-tpr");
390 gmx::CommandLineModuleGroup group =
391 manager->addModuleGroup("Viewing trajectories");
392 group.addModule("nmtraj");
393 group.addModule("view");
396 gmx::CommandLineModuleGroup group =
397 manager->addModuleGroup("Processing energies");
398 group.addModule("enemat");
399 group.addModule("energy");
400 group.addModuleWithDescription("mdrun", "(Re)calculate energies for trajectory frames with -rerun");
403 gmx::CommandLineModuleGroup group =
404 manager->addModuleGroup("Converting files");
405 group.addModule("editconf");
406 group.addModule("eneconv");
407 group.addModule("sigeps");
408 group.addModule("trjcat");
409 group.addModule("trjconv");
410 group.addModule("xpm2ps");
413 gmx::CommandLineModuleGroup group =
414 manager->addModuleGroup("Tools");
415 group.addModule("analyze");
416 group.addModule("awh");
417 group.addModule("filter");
418 group.addModule("lie");
419 group.addModule("pme_error");
420 group.addModule("sham");
421 group.addModule("spatial");
422 group.addModule("traj");
423 group.addModule("tune_pme");
424 group.addModule("wham");
425 group.addModule("check");
426 group.addModule("dump");
427 group.addModule("make_ndx");
428 group.addModule("mk_angndx");
429 group.addModule("trjorder");
430 group.addModule("xpm2ps");
431 group.addModule("report-methods");
434 gmx::CommandLineModuleGroup group =
435 manager->addModuleGroup("Distances between structures");
436 group.addModule("cluster");
437 group.addModule("confrms");
438 group.addModule("rms");
439 group.addModule("rmsf");
442 gmx::CommandLineModuleGroup group =
443 manager->addModuleGroup("Distances in structures over time");
444 group.addModule("mindist");
445 group.addModule("mdmat");
446 group.addModule("polystat");
447 group.addModule("rmsdist");
450 gmx::CommandLineModuleGroup group =
451 manager->addModuleGroup("Mass distribution properties over time");
452 group.addModule("gyrate");
453 group.addModule("msd");
454 group.addModule("polystat");
455 group.addModule("rdf");
456 group.addModule("rotacf");
457 group.addModule("rotmat");
458 group.addModule("sans");
459 group.addModule("saxs");
460 group.addModule("traj");
461 group.addModule("vanhove");
464 gmx::CommandLineModuleGroup group =
465 manager->addModuleGroup("Analyzing bonded interactions");
466 group.addModule("angle");
467 group.addModule("mk_angndx");
470 gmx::CommandLineModuleGroup group =
471 manager->addModuleGroup("Structural properties");
472 group.addModule("bundle");
473 group.addModule("clustsize");
474 group.addModule("disre");
475 group.addModule("hbond");
476 group.addModule("order");
477 group.addModule("principal");
478 group.addModule("rdf");
479 group.addModule("saltbr");
480 group.addModule("sorient");
481 group.addModule("spol");
484 gmx::CommandLineModuleGroup group =
485 manager->addModuleGroup("Kinetic properties");
486 group.addModule("bar");
487 group.addModule("current");
488 group.addModule("dos");
489 group.addModule("dyecoupl");
490 group.addModule("principal");
491 group.addModule("tcaf");
492 group.addModule("traj");
493 group.addModule("vanhove");
494 group.addModule("velacc");
497 gmx::CommandLineModuleGroup group =
498 manager->addModuleGroup("Electrostatic properties");
499 group.addModule("current");
500 group.addModule("dielectric");
501 group.addModule("dipoles");
502 group.addModule("potential");
503 group.addModule("spol");
504 group.addModule("genion");
507 gmx::CommandLineModuleGroup group =
508 manager->addModuleGroup("Protein-specific analysis");
509 group.addModule("do_dssp");
510 group.addModule("chi");
511 group.addModule("helix");
512 group.addModule("helixorient");
513 group.addModule("rama");
514 group.addModule("wheel");
517 gmx::CommandLineModuleGroup group =
518 manager->addModuleGroup("Interfaces");
519 group.addModule("bundle");
520 group.addModule("density");
521 group.addModule("densmap");
522 group.addModule("densorder");
523 group.addModule("h2order");
524 group.addModule("hydorder");
525 group.addModule("order");
526 group.addModule("potential");
529 gmx::CommandLineModuleGroup group =
530 manager->addModuleGroup("Covariance analysis");
531 group.addModuleWithDescription("anaeig", "Analyze the eigenvectors");
532 group.addModule("covar");
533 group.addModule("make_edi");
536 gmx::CommandLineModuleGroup group =
537 manager->addModuleGroup("Normal modes");
538 group.addModuleWithDescription("anaeig", "Analyze the normal modes");
539 group.addModule("nmeig");
540 group.addModule("nmtraj");
541 group.addModule("nmens");
542 group.addModule("grompp");
543 group.addModuleWithDescription("mdrun", "Find a potential energy minimum and calculate the Hessian");