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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"
42 #include "gromacs/commandline/cmdlinemodule.h"
43 #include "gromacs/commandline/cmdlinemodulemanager.h"
44 #include "gromacs/onlinehelp/helpwritercontext.h"
45 #include "gromacs/utility/exceptions.h"
47 #include "gromacs/gmxana/gmx_ana.h"
49 #include "../view/view.h"
50 #include "../mdrun/mdrun_main.h"
55 int gmx_gmxcheck(int argc, char *argv[]);
56 int gmx_gmxdump(int argc, char *argv[]);
57 int gmx_grompp(int argc, char *argv[]);
58 int gmx_pdb2gmx(int argc, char *argv[]);
59 int gmx_protonate(int argc, char *argv[]);
60 int gmx_tpbconv(int argc, char *argv[]);
61 int gmx_x2top(int argc, char *argv[]);
69 * Convenience function for creating and registering a module.
71 * \param[in] manager Module manager to which to register the module.
72 * \param[in] mainFunction Main function to wrap.
73 * \param[in] name Name for the new module.
74 * \param[in] shortDescription One-line description for the new module.
76 void registerModule(gmx::CommandLineModuleManager *manager,
77 gmx::CommandLineModuleManager::CMainFunction mainFunction,
78 const char *name, const char *shortDescription)
80 manager->addModuleCMain(name, shortDescription, mainFunction);
85 void registerLegacyModules(gmx::CommandLineModuleManager *manager)
87 // Modules from this directory (were in src/kernel/).
88 registerModule(manager, &gmx_gmxcheck, "gmxcheck",
89 "Check and compare files");
90 registerModule(manager, &gmx_gmxdump, "gmxdump",
91 "Make binary files human readable");
92 registerModule(manager, &gmx_grompp, "grompp",
93 "Make a run input file");
94 registerModule(manager, &gmx_pdb2gmx, "pdb2gmx",
95 "Convert coordinate files to topology and FF-compliant coordinate files");
96 registerModule(manager, &gmx_tpbconv, "tpbconv",
97 "Make a run input file for restarting a crashed run");
99 registerModule(manager, &gmx_protonate, "protonate",
100 "Protonate structures");
101 registerModule(manager, &gmx_x2top, "x2top",
102 "Generate a primitive topology from coordinates");
104 registerModule(manager, &gmx_mdrun, "mdrun",
105 "Perform a simulation, do a normal mode analysis or an energy minimization");
107 // Modules from gmx_ana.h.
108 registerModule(manager, &gmx_do_dssp, "do_dssp",
109 "Assign secondary structure and calculate solvent accessible surface area");
110 registerModule(manager, &gmx_editconf, "editconf",
111 "Convert and manipulates structure files");
112 registerModule(manager, &gmx_eneconv, "eneconv",
113 "Convert energy files");
114 registerModule(manager, &gmx_genbox, "genbox",
116 registerModule(manager, &gmx_genconf, "genconf",
117 "Multiply a conformation in 'random' orientations");
118 registerModule(manager, &gmx_genion, "genion",
119 "Generate monoatomic ions on energetically favorable positions");
120 registerModule(manager, &gmx_genpr, "genrestr",
121 "Generate position restraints or distance restraints for index groups");
122 registerModule(manager, &gmx_make_edi, "make_edi",
123 "Generate input files for essential dynamics sampling");
124 registerModule(manager, &gmx_make_ndx, "make_ndx",
126 registerModule(manager, &gmx_mk_angndx, "mk_angndx",
127 "Generate index files for 'gmx angle'");
128 registerModule(manager, &gmx_trjcat, "trjcat",
129 "Concatenate trajectory files");
130 registerModule(manager, &gmx_trjconv, "trjconv",
131 "Convert and manipulates trajectory files");
132 registerModule(manager, &gmx_trjorder, "trjorder",
133 "Order molecules according to their distance to a group");
134 registerModule(manager, &gmx_xpm2ps, "xpm2ps",
135 "Convert XPM (XPixelMap) matrices to postscript or XPM");
137 registerModule(manager, &gmx_anadock, "anadock",
138 "Cluster structures from Autodock runs");
139 registerModule(manager, &gmx_anaeig, "anaeig",
140 "Analyze eigenvectors/normal modes");
141 registerModule(manager, &gmx_analyze, "analyze",
142 "Analyze data sets");
143 registerModule(manager, &gmx_g_angle, "angle",
144 "Calculate distributions and correlations for angles and dihedrals");
145 registerModule(manager, &gmx_bar, "bar",
146 "Calculate free energy difference estimates through Bennett's acceptance ratio");
147 registerModule(manager, &gmx_bond, "bond",
148 "Calculate distances between atoms and bond length distributions");
149 registerModule(manager, &gmx_bundle, "bundle",
150 "Analyze bundles of axes, e.g., helices");
151 registerModule(manager, &gmx_chi, "chi",
152 "Calculate everything you want to know about chi and other dihedrals");
153 registerModule(manager, &gmx_cluster, "cluster",
154 "Cluster structures");
155 registerModule(manager, &gmx_clustsize, "clustsize",
156 "Calculate size distributions of atomic clusters");
157 registerModule(manager, &gmx_confrms, "confrms",
158 "Fit two structures and calculates the RMSD");
159 registerModule(manager, &gmx_covar, "covar",
160 "Calculate and diagonalize the covariance matrix");
161 registerModule(manager, &gmx_current, "current",
162 "Calculate dielectric constants and charge autocorrelation function");
163 registerModule(manager, &gmx_density, "density",
164 "Calculate the density of the system");
165 registerModule(manager, &gmx_densmap, "densmap",
166 "Calculate 2D planar or axial-radial density maps");
167 registerModule(manager, &gmx_densorder, "densorder",
168 "Calculate surface fluctuations");
169 registerModule(manager, &gmx_dielectric, "dielectric",
170 "Calculate frequency dependent dielectric constants");
171 registerModule(manager, &gmx_dipoles, "dipoles",
172 "Compute the total dipole plus fluctuations");
173 registerModule(manager, &gmx_disre, "disre",
174 "Analyze distance restraints");
175 registerModule(manager, &gmx_dist, "dist",
176 "Calculate distances between centers of mass of two groups");
177 registerModule(manager, &gmx_dos, "dos",
178 "Analyze density of states and properties based on that");
179 registerModule(manager, &gmx_dyecoupl, "dyecoupl",
180 "Extract dye dynamics from trajectories");
181 registerModule(manager, &gmx_dyndom, "dyndom",
182 "Interpolate and extrapolate structure rotations");
183 registerModule(manager, &gmx_enemat, "enemat",
184 "Extract an energy matrix from an energy file");
185 registerModule(manager, &gmx_energy, "energy",
186 "Writes energies to xvg files and display averages");
187 registerModule(manager, &gmx_filter, "filter",
188 "Frequency filter trajectories, useful for making smooth movies");
189 registerModule(manager, &gmx_gyrate, "gyrate",
190 "Calculate the radius of gyration");
191 registerModule(manager, &gmx_h2order, "h2order",
192 "Compute the orientation of water molecules");
193 registerModule(manager, &gmx_hbond, "hbond",
194 "Compute and analyze hydrogen bonds");
195 registerModule(manager, &gmx_helix, "helix",
196 "Calculate basic properties of alpha helices");
197 registerModule(manager, &gmx_helixorient, "helixorient",
198 "Calculate local pitch/bending/rotation/orientation inside helices");
199 registerModule(manager, &gmx_hydorder, "hydorder",
200 "Compute tetrahedrality parameters around a given atom");
201 registerModule(manager, &gmx_kinetics, "kinetics",
202 "Analyze kinetic constants from properties based on the Eyring model");
203 registerModule(manager, &gmx_lie, "lie",
204 "Estimate free energy from linear combinations");
205 registerModule(manager, &gmx_mdmat, "mdmat",
206 "Calculate residue contact maps");
207 registerModule(manager, &gmx_mindist, "mindist",
208 "Calculate the minimum distance between two groups");
209 registerModule(manager, &gmx_morph, "morph",
210 "Interpolate linearly between conformations");
211 registerModule(manager, &gmx_msd, "msd",
212 "Calculates mean square displacements");
213 registerModule(manager, &gmx_nmeig, "nmeig",
214 "Diagonalize the Hessian for normal mode analysis");
215 registerModule(manager, &gmx_nmens, "nmens",
216 "Generate an ensemble of structures from the normal modes");
217 registerModule(manager, &gmx_nmtraj, "nmtraj",
218 "Generate a virtual oscillating trajectory from an eigenvector");
219 registerModule(manager, &gmx_options, "options", NULL);
220 registerModule(manager, &gmx_order, "order",
221 "Compute the order parameter per atom for carbon tails");
222 registerModule(manager, &gmx_pme_error, "pme_error",
223 "Estimate the error of using PME with a given input file");
224 registerModule(manager, &gmx_polystat, "polystat",
225 "Calculate static properties of polymers");
226 registerModule(manager, &gmx_potential, "potential",
227 "Calculate the electrostatic potential across the box");
228 registerModule(manager, &gmx_principal, "principal",
229 "Calculate principal axes of inertia for a group of atoms");
230 registerModule(manager, &gmx_rama, "rama",
231 "Compute Ramachandran plots");
232 registerModule(manager, &gmx_rdf, "rdf",
233 "Calculate radial distribution functions");
234 registerModule(manager, &gmx_rms, "rms",
235 "Calculate RMSDs with a reference structure and RMSD matrices");
236 registerModule(manager, &gmx_rmsdist, "rmsdist",
237 "Calculate atom pair distances averaged with power -2, -3 or -6");
238 registerModule(manager, &gmx_rmsf, "rmsf",
239 "Calculate atomic fluctuations");
240 registerModule(manager, &gmx_rotacf, "rotacf",
241 "Calculate the rotational correlation function for molecules");
242 registerModule(manager, &gmx_rotmat, "rotmat",
243 "Plot the rotation matrix for fitting to a reference structure");
244 registerModule(manager, &gmx_saltbr, "saltbr",
245 "Compute salt bridges");
246 registerModule(manager, &gmx_sans, "sans",
247 "Compute the small angle neutron scattering spectra");
248 registerModule(manager, &gmx_sas, "sas",
249 "Compute solvent accessible surface area");
250 registerModule(manager, &gmx_saxs, "saxs",
251 "Calculates SAXS structure factors based on Cromer's method");
252 registerModule(manager, &gmx_sgangle, "sgangle",
253 "Compute the angle and distance between two groups");
254 registerModule(manager, &gmx_sham, "sham",
255 "Compute free energies or other histograms from histograms");
256 registerModule(manager, &gmx_sigeps, "sigeps",
257 "Convert c6/12 or c6/cn combinations to and from sigma/epsilon");
258 registerModule(manager, &gmx_sorient, "sorient",
259 "Analyze solvent orientation around solutes");
260 registerModule(manager, &gmx_spatial, "spatial",
261 "Calculate the spatial distribution function");
262 registerModule(manager, &gmx_spol, "spol",
263 "Analyze solvent dipole orientation and polarization around solutes");
264 registerModule(manager, &gmx_tcaf, "tcaf",
265 "Calculate viscosities of liquids");
266 registerModule(manager, &gmx_traj, "traj",
267 "Plot x, v, f, box, temperature and rotational energy from trajectories");
268 registerModule(manager, &gmx_tune_pme, "tune_pme",
269 "Time mdrun as a function of PME nodes to optimize settings");
270 registerModule(manager, &gmx_vanhove, "vanhove",
271 "Compute Van Hove correlation functions");
272 registerModule(manager, &gmx_velacc, "velacc",
273 "Calculate velocity autocorrelation functions");
274 registerModule(manager, &gmx_wham, "wham",
275 "Perform weighted histogram analysis after umbrella sampling");
276 registerModule(manager, &gmx_wheel, "wheel",
277 "Plot helical wheels");
278 registerModule(manager, &gmx_view, "view",
279 "View a trajectory on an X-Windows terminal");
281 // TODO: Also include binaries from other directories than src/tools/:
282 // "g_xrama|Show animated Ramachandran plots");
283 // "mdrun|finds a potential energy minimum and calculates the Hessian");
284 // "mdrun|with -rerun (re)calculates energies for trajectory frames");