/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
* To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
-#include "typedefs.h"
-#include "names.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/names.h"
/* note: these arrays should correspond to enums in include/types/enums.h */
-const char *epbc_names[epbcNR+1]=
+const char *epbc_names[epbcNR+1] =
{
- "xyz", "no", "xy", "screw", NULL
+ "xyz", "no", "xy", "screw", NULL
};
-const char *ens_names[ensNR+1]=
+const char *ens_names[ensNR+1] =
{
- "Grid","Simple", NULL
+ "Grid", "Simple", NULL
};
-const char *ei_names[eiNR+1]=
+const char *ei_names[eiNR+1] =
{
- "md", "steep", "cg", "bd", "sd", "nm", "l-bfgs", "tpi", "tpic", "sd1", "md-vv", "md-vv-avek",NULL
+ "md", "steep", "cg", "bd", "sd2", "nm", "l-bfgs", "tpi", "tpic", "sd", "md-vv", "md-vv-avek", NULL
};
-const char *bool_names[BOOL_NR+1]=
+const char *bool_names[BOOL_NR+1] =
{
- "FALSE","TRUE", NULL
+ "FALSE", "TRUE", NULL
};
-const char *yesno_names[BOOL_NR+1]=
+const char *yesno_names[BOOL_NR+1] =
{
- "no","yes", NULL
+ "no", "yes", NULL
};
const char *ptype_str[eptNR+1] = {
- "Atom", "Nucleus", "Shell", "Bond", "VSite", NULL
+ "Atom", "Nucleus", "Shell", "Bond", "VSite", NULL
};
const char *ecutscheme_names[ecutsNR+1] = {
- "Group", "Verlet", NULL
+ "Verlet", "Group", NULL
};
const char *eel_names[eelNR+1] = {
- "Cut-off", "Reaction-Field", "Generalized-Reaction-Field",
- "PME", "Ewald", "P3M-AD", "Poisson", "Switch", "Shift", "User",
- "Generalized-Born", "Reaction-Field-nec", "Encad-shift",
- "PME-User", "PME-Switch", "PME-User-Switch",
- "Reaction-Field-zero", NULL
+ "Cut-off", "Reaction-Field", "Generalized-Reaction-Field",
+ "PME", "Ewald", "P3M-AD", "Poisson", "Switch", "Shift", "User",
+ "Generalized-Born", "Reaction-Field-nec", "Encad-shift",
+ "PME-User", "PME-Switch", "PME-User-Switch",
+ "Reaction-Field-zero", NULL
};
const char *eewg_names[eewgNR+1] = {
- "3d", "3dc", NULL
+ "3d", "3dc", NULL
+};
+
+const char *eljpme_names[eljpmeNR+1] = {
+ "Geometric", "Lorentz-Berthelot", NULL
};
const char *evdw_names[evdwNR+1] = {
- "Cut-off", "Switch", "Shift", "User", "Encad-shift", NULL
+ "Cut-off", "Switch", "Shift", "User", "Encad-shift",
+ "PME", NULL
};
const char *econstr_names[econtNR+1] = {
- "Lincs", "Shake", NULL
+ "Lincs", "Shake", NULL
};
-const char *eintmod_names[eintmodNR+1] = {
- "Potential-shift-Verlet","Potential-shift","None","Potential-switch","Exact-cutoff", NULL
+const char *eintmod_names[eintmodNR+1] = {
+ "Potential-shift-Verlet", "Potential-shift", "None", "Potential-switch", "Exact-cutoff", "Force-switch", NULL
};
-const char *egrp_nm[egNR+1] = {
- "Coul-SR","LJ-SR","Buck-SR", "Coul-LR", "LJ-LR", "Buck-LR",
- "Coul-14", "LJ-14", NULL
+const char *egrp_nm[egNR+1] = {
+ "Coul-SR", "LJ-SR", "Buck-SR", "Coul-LR", "LJ-LR", "Buck-LR",
+ "Coul-14", "LJ-14", NULL
};
const char *etcoupl_names[etcNR+1] = {
- "No", "Berendsen", "Nose-Hoover", "yes", "Andersen", "Andersen-massive", "V-rescale", NULL
+ "No", "Berendsen", "Nose-Hoover", "yes", "Andersen", "Andersen-massive", "V-rescale", NULL
}; /* yes is alias for berendsen */
const char *epcoupl_names[epcNR+1] = {
- "No", "Berendsen", "Parrinello-Rahman", "Isotropic", "MTTK", NULL
+ "No", "Berendsen", "Parrinello-Rahman", "Isotropic", "MTTK", NULL
}; /* isotropic is alias for berendsen */
const char *epcoupltype_names[epctNR+1] = {
- "Isotropic", "Semiisotropic", "Anisotropic", "Surface-Tension", NULL
+ "Isotropic", "Semiisotropic", "Anisotropic", "Surface-Tension", NULL
};
const char *erefscaling_names[erscNR+1] = {
- "No", "All", "COM", NULL
+ "No", "All", "COM", NULL
};
const char *edisre_names[edrNR+1] = {
- "No", "Simple", "Ensemble", NULL
+ "No", "Simple", "Ensemble", NULL
};
const char *edisreweighting_names[edrwNR+1] = {
- "Conservative", "Equal", NULL
+ "Conservative", "Equal", NULL
};
const char *enbf_names[eNBF_NR+1] = {
- "", "LJ", "Buckingham", NULL
+ "", "LJ", "Buckingham", NULL
};
const char *ecomb_names[eCOMB_NR+1] = {
- "", "Geometric", "Arithmetic", "GeomSigEps", NULL
+ "", "Geometric", "Arithmetic", "GeomSigEps", NULL
};
const char *gtypes[egcNR+1] = {
- "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
- "User1", "User2", "VCM", "XTC", "Or. Res. Fit", "QMMM", NULL
+ "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
+ "User1", "User2", "VCM", "Compressed X", "Or. Res. Fit", "QMMM", NULL
};
const char *esimtemp_names[esimtempNR+1] = {
- "geometric", "exponential", "linear", NULL
+ "geometric", "exponential", "linear", NULL
};
const char *efep_names[efepNR+1] = {
- "no", "yes", "static", "slow-growth", "expanded", NULL
+ "no", "yes", "static", "slow-growth", "expanded", NULL
};
const char *efpt_names[efptNR+1] = {
- "fep-lambdas", "mass-lambdas", "coul-lambdas", "vdw-lambdas", "bonded-lambdas", "restraint-lambdas", "temperature-lambdas", NULL
+ "fep-lambdas", "mass-lambdas", "coul-lambdas", "vdw-lambdas", "bonded-lambdas", "restraint-lambdas", "temperature-lambdas", NULL
+};
+
+const char *efpt_singular_names[efptNR+1] = {
+ "fep-lambda", "mass-lambda", "coul-lambda", "vdw-lambda", "bonded-lambda", "restraint-lambda", "temperature-lambda", NULL
+};
+
+const char *edHdLPrintEnergy_names[edHdLPrintEnergyNR+1] = {
+ "no", "total", "potential", "yes", NULL
};
const char *elamstats_names[elamstatsNR+1] = {
- "no", "metropolis-transition", "barker-transition", "minvar", "wang-landau", "weighted-wang-landau", NULL
+ "no", "metropolis-transition", "barker-transition", "minvar", "wang-landau", "weighted-wang-landau", NULL
};
const char *elmcmove_names[elmcmoveNR+1] = {
- "no", "metropolis", "barker", "gibbs", "metropolized-gibbs", NULL
+ "no", "metropolis", "barker", "gibbs", "metropolized-gibbs", NULL
};
const char *elmceq_names[elmceqNR+1] = {
- "no", "yes", "wl-delta", "number-all-lambda", "number-steps", "number-samples", "count-ratio", NULL
+ "no", "yes", "wl-delta", "number-all-lambda", "number-steps", "number-samples", "count-ratio", NULL
};
const char *separate_dhdl_file_names[esepdhdlfileNR+1] = {
- "yes", "no", NULL
+ "yes", "no", NULL
};
const char *dhdl_derivatives_names[edhdlderivativesNR+1] = {
- "yes", "no", NULL
+ "yes", "no", NULL
};
const char *esol_names[esolNR+1] = {
- "No", "SPC", "TIP4p", NULL
+ "No", "SPC", "TIP4p", NULL
};
const char *edispc_names[edispcNR+1] = {
- "No", "EnerPres", "Ener", "AllEnerPres", "AllEner", NULL
+ "No", "EnerPres", "Ener", "AllEnerPres", "AllEner", NULL
};
-const char *ecm_names[ecmNR+1] = {
- "Linear", "Angular", "None", NULL
+const char *ecm_names[ecmNR+1] = {
+ "Linear", "Angular", "None", NULL
};
const char *eann_names[eannNR+1] = {
- "No", "Single", "Periodic", NULL
+ "No", "Single", "Periodic", NULL
};
const char *eis_names[eisNR+1] = {
- "No", "GBSA", NULL
+ "No", "GBSA", NULL
};
const char *egb_names[egbNR+1] = {
- "Still", "HCT", "OBC", NULL
+ "Still", "HCT", "OBC", NULL
};
const char *esa_names[esaNR+1] = {
- "Ace-approximation", "None", "Still", NULL
+ "Ace-approximation", "None", "Still", NULL
};
const char *ewt_names[ewtNR+1] = {
- "9-3", "10-4", "table", "12-6", NULL
+ "9-3", "10-4", "table", "12-6", NULL
+};
+
+const char *epull_names[epullNR+1] = {
+ "no", "umbrella", "constraint", "constant-force", NULL
};
-const char *epull_names[epullNR+1] = {
- "no", "umbrella", "constraint", "constant-force", NULL
+const char *epullg_names[epullgNR+1] = {
+ "distance", "direction", "cylinder", "direction-periodic", NULL
};
-const char *epullg_names[epullgNR+1] = {
- "distance", "direction", "cylinder", "position", "direction-periodic", NULL
+const char *erotg_names[erotgNR+1] = {
+ "iso", "iso-pf", "pm", "pm-pf", "rm", "rm-pf", "rm2", "rm2-pf", "flex", "flex-t", "flex2", "flex2-t", NULL
};
-const char *erotg_names[erotgNR+1] = {
- "iso", "iso-pf", "pm", "pm-pf", "rm", "rm-pf", "rm2", "rm2-pf", "flex", "flex-t", "flex2", "flex2-t", NULL
+const char *erotg_fitnames[erotgFitNR+1] = {
+ "rmsd", "norm", "potential", NULL
};
-const char *erotg_fitnames[erotgFitNR+1] = {
- "rmsd", "norm", "potential", NULL
+const char *eSwapTypes_names[eSwapTypesNR+1] = {
+ "no", "X", "Y", "Z", NULL
};
const char *eQMmethod_names[eQMmethodNR+1] = {
- "AM1", "PM3", "RHF",
- "UHF", "DFT", "B3LYP", "MP2", "CASSCF","B3LYPLAN",
- "DIRECT", NULL
+ "AM1", "PM3", "RHF",
+ "UHF", "DFT", "B3LYP", "MP2", "CASSCF", "B3LYPLAN",
+ "DIRECT", NULL
};
const char *eQMbasis_names[eQMbasisNR+1] = {
- "STO3G", "STO-3G", "3-21G",
- "3-21G*", "3-21+G*", "6-21G",
- "6-31G", "6-31G*", "6-31+G*",
- "6-311G", NULL
+ "STO3G", "STO-3G", "3-21G",
+ "3-21G*", "3-21+G*", "6-21G",
+ "6-31G", "6-31G*", "6-31+G*",
+ "6-311G", NULL
};
const char *eQMMMscheme_names[eQMMMschemeNR+1] = {
- "normal", "ONIOM", NULL
+ "normal", "ONIOM", NULL
};
const char *eMultentOpt_names[eMultentOptNR+1] = {
- "multiple_entries", "no", "use_last", NULL
+ "multiple_entries", "no", "use_last", NULL
};
const char *eAdresstype_names[eAdressNR+1] = {
- "off","constant", "xsplit", "sphere", NULL
+ "off", "constant", "xsplit", "sphere", NULL
};
const char *eAdressICtype_names[eAdressICNR+1] = {
- "off", "thermoforce", NULL
+ "off", "thermoforce", NULL
};
const char *eAdressSITEtype_names[eAdressSITENR+1] = {
- "com","cog", "atom", "atomperatom", NULL
+ "com", "cog", "atom", "atomperatom", NULL
};
const char *gmx_nblist_geometry_names[GMX_NBLIST_GEOMETRY_NR+1] = {
const char *gmx_nbkernel_vdw_names[GMX_NBKERNEL_VDW_NR+1] =
{
- "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", NULL
+ "None", "Lennard-Jones", "Buckingham", "Cubic-Spline-Table", "LJEwald", NULL
};
-
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff