3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
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33 * GROningen Mixture of Alchemy and Childrens' Stories
42 /* note: these arrays should correspond to enums in include/types/enums.h */
44 const char *epbc_names[epbcNR+1] =
46 "xyz", "no", "xy", "screw", NULL
49 const char *ens_names[ensNR+1] =
51 "Grid", "Simple", NULL
54 const char *ei_names[eiNR+1] =
56 "md", "steep", "cg", "bd", "sd", "nm", "l-bfgs", "tpi", "tpic", "sd1", "md-vv", "md-vv-avek", NULL
59 const char *bool_names[BOOL_NR+1] =
64 const char *yesno_names[BOOL_NR+1] =
69 const char *ptype_str[eptNR+1] = {
70 "Atom", "Nucleus", "Shell", "Bond", "VSite", NULL
73 const char *ecutscheme_names[ecutsNR+1] = {
74 "Group", "Verlet", NULL
77 const char *eel_names[eelNR+1] = {
78 "Cut-off", "Reaction-Field", "Generalized-Reaction-Field",
79 "PME", "Ewald", "P3M-AD", "Poisson", "Switch", "Shift", "User",
80 "Generalized-Born", "Reaction-Field-nec", "Encad-shift",
81 "PME-User", "PME-Switch", "PME-User-Switch",
82 "Reaction-Field-zero", NULL
85 const char *eewg_names[eewgNR+1] = {
89 const char *evdw_names[evdwNR+1] = {
90 "Cut-off", "Switch", "Shift", "User", "Encad-shift", NULL
93 const char *econstr_names[econtNR+1] = {
94 "Lincs", "Shake", NULL
97 const char *eintmod_names[eintmodNR+1] = {
98 "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch", "Exact-cutoff", NULL
101 const char *egrp_nm[egNR+1] = {
102 "Coul-SR", "LJ-SR", "Buck-SR", "Coul-LR", "LJ-LR", "Buck-LR",
103 "Coul-14", "LJ-14", NULL
106 const char *etcoupl_names[etcNR+1] = {
107 "No", "Berendsen", "Nose-Hoover", "yes", "Andersen", "Andersen-massive", "V-rescale", NULL
108 }; /* yes is alias for berendsen */
110 const char *epcoupl_names[epcNR+1] = {
111 "No", "Berendsen", "Parrinello-Rahman", "Isotropic", "MTTK", NULL
112 }; /* isotropic is alias for berendsen */
114 const char *epcoupltype_names[epctNR+1] = {
115 "Isotropic", "Semiisotropic", "Anisotropic", "Surface-Tension", NULL
118 const char *erefscaling_names[erscNR+1] = {
119 "No", "All", "COM", NULL
122 const char *edisre_names[edrNR+1] = {
123 "No", "Simple", "Ensemble", NULL
126 const char *edisreweighting_names[edrwNR+1] = {
127 "Conservative", "Equal", NULL
130 const char *enbf_names[eNBF_NR+1] = {
131 "", "LJ", "Buckingham", NULL
134 const char *ecomb_names[eCOMB_NR+1] = {
135 "", "Geometric", "Arithmetic", "GeomSigEps", NULL
138 const char *gtypes[egcNR+1] = {
139 "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
140 "User1", "User2", "VCM", "XTC", "Or. Res. Fit", "QMMM", NULL
143 const char *esimtemp_names[esimtempNR+1] = {
144 "geometric", "exponential", "linear", NULL
147 const char *efep_names[efepNR+1] = {
148 "no", "yes", "static", "slow-growth", "expanded", NULL
151 const char *efpt_names[efptNR+1] = {
152 "fep-lambdas", "mass-lambdas", "coul-lambdas", "vdw-lambdas", "bonded-lambdas", "restraint-lambdas", "temperature-lambdas", NULL
155 const char *efpt_singular_names[efptNR+1] = {
156 "fep-lambda", "mass-lambda", "coul-lambda", "vdw-lambda", "bonded-lambda", "restraint-lambda", "temperature-lambda", NULL
159 const char *elamstats_names[elamstatsNR+1] = {
160 "no", "metropolis-transition", "barker-transition", "minvar", "wang-landau", "weighted-wang-landau", NULL
163 const char *elmcmove_names[elmcmoveNR+1] = {
164 "no", "metropolis", "barker", "gibbs", "metropolized-gibbs", NULL
167 const char *elmceq_names[elmceqNR+1] = {
168 "no", "yes", "wl-delta", "number-all-lambda", "number-steps", "number-samples", "count-ratio", NULL
171 const char *separate_dhdl_file_names[esepdhdlfileNR+1] = {
175 const char *dhdl_derivatives_names[edhdlderivativesNR+1] = {
179 const char *esol_names[esolNR+1] = {
180 "No", "SPC", "TIP4p", NULL
183 const char *edispc_names[edispcNR+1] = {
184 "No", "EnerPres", "Ener", "AllEnerPres", "AllEner", NULL
187 const char *ecm_names[ecmNR+1] = {
188 "Linear", "Angular", "None", NULL
191 const char *eann_names[eannNR+1] = {
192 "No", "Single", "Periodic", NULL
195 const char *eis_names[eisNR+1] = {
199 const char *egb_names[egbNR+1] = {
200 "Still", "HCT", "OBC", NULL
203 const char *esa_names[esaNR+1] = {
204 "Ace-approximation", "None", "Still", NULL
207 const char *ewt_names[ewtNR+1] = {
208 "9-3", "10-4", "table", "12-6", NULL
211 const char *epull_names[epullNR+1] = {
212 "no", "umbrella", "constraint", "constant-force", NULL
215 const char *epullg_names[epullgNR+1] = {
216 "distance", "direction", "cylinder", "position", "direction-periodic", NULL
219 const char *erotg_names[erotgNR+1] = {
220 "iso", "iso-pf", "pm", "pm-pf", "rm", "rm-pf", "rm2", "rm2-pf", "flex", "flex-t", "flex2", "flex2-t", NULL
223 const char *erotg_fitnames[erotgFitNR+1] = {
224 "rmsd", "norm", "potential", NULL
227 const char *eQMmethod_names[eQMmethodNR+1] = {
229 "UHF", "DFT", "B3LYP", "MP2", "CASSCF", "B3LYPLAN",
233 const char *eQMbasis_names[eQMbasisNR+1] = {
234 "STO3G", "STO-3G", "3-21G",
235 "3-21G*", "3-21+G*", "6-21G",
236 "6-31G", "6-31G*", "6-31+G*",
240 const char *eQMMMscheme_names[eQMMMschemeNR+1] = {
241 "normal", "ONIOM", NULL
244 const char *eMultentOpt_names[eMultentOptNR+1] = {
245 "multiple_entries", "no", "use_last", NULL
248 const char *eAdresstype_names[eAdressNR+1] = {
249 "off", "constant", "xsplit", "sphere", NULL
252 const char *eAdressICtype_names[eAdressICNR+1] = {
253 "off", "thermoforce", NULL
256 const char *eAdressSITEtype_names[eAdressSITENR+1] = {
257 "com", "cog", "atom", "atomperatom", NULL
260 const char *gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR+1] = {
261 "Particle-Particle", "Water3-Particle", "Water3-Water3", "Water4-Particle", "Water4-Water4", "CG-CG", NULL
264 const char *gmx_nbkernel_elec_names[GMX_NBKERNEL_ELEC_NR+1] =
266 "None", "Coulomb", "Reaction-Field", "Cubic-Spline-Table", "Generalized-Born", "Ewald", NULL
269 const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1] =
271 "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", NULL