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