/*
- *
- * 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.
*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/bonded/bonded.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/disre.h"
+#include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/genborn.h"
+#define def_bonded(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND, (ind), (func)}
-#include "typedefs.h"
-#include "bondf.h"
-#include "disre.h"
-#include "orires.h"
-#include "genborn.h"
+#define def_bondedz(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_LIMZERO, (ind), (func)}
+#define def_bondedt(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED, (ind), (func)}
-#define def_bonded(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND, (ind),(func)}
+#define def_bondedtz(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED | IF_LIMZERO, (ind), (func)}
-#define def_bondedz(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_LIMZERO, (ind),(func)}
+#define def_angle(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_ATYPE, (ind), (func)}
-#define def_bondedt(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_TABULATED, (ind),(func)}
+#define def_bond(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_BTYPE, (ind), (func)}
-#define def_bondedtz(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_TABULATED | IF_LIMZERO,(ind),(func)}
+#define def_bondt(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_TABULATED, (ind), (func)}
-#define def_angle(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_ATYPE,(ind),(func)}
-
-#define def_bond(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND | IF_BTYPE,(ind),(func)}
+#define def_bondnb(str, lstr, nra, nrpa, nrpb, ind, func) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND, (ind), (func)}
-#define def_bondt(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND | IF_TABULATED,(ind),(func)}
+#define def_vsite(str, lstr, nra, nrpa) \
+ {str, lstr, (nra), (nrpa), 0, IF_VSITE, -1, unimplemented}
-#define def_bondnb(str,lstr,nra,nrpa,nrpb,ind,func)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_BOND | IF_CHEMBOND,(ind),(func)}
+#define def_shk(str, lstr, nra, nrpa, nrpb) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT, -1, unimplemented}
-#define def_vsite(str,lstr,nra,nrpa)\
- {str,lstr,(nra),(nrpa), 0,IF_VSITE, -1, unimplemented}
+#define def_shkcb(str, lstr, nra, nrpa, nrpb) \
+ {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT | IF_CHEMBOND, -1, unimplemented}
-#define def_shk(str,lstr,nra,nrpa,nrpb)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT, -1, unimplemented}
+#define def_nb(str, lstr, nra, nrp) \
+ {str, lstr, (nra), (nrp), 0, IF_NULL, -1, unimplemented}
-#define def_shkcb(str,lstr,nra,nrpa,nrpb)\
- {str,lstr,(nra),(nrpa),(nrpb),IF_CONSTRAINT | IF_CHEMBOND,-1, unimplemented}
-
-#define def_nb(str,lstr,nra, nrp)\
- {str,lstr,(nra), (nrp), 0,IF_NULL, -1,unimplemented}
-
-#define def_nofc(str,lstr)\
- {str,lstr, 0, 0, 0,IF_NULL, -1,unimplemented}
+#define def_nofc(str, lstr) \
+ {str, lstr, 0, 0, 0, IF_NULL, -1, unimplemented}
-/* this MUST correspond to the enum in include/types/idef.h */
-const t_interaction_function interaction_function[F_NRE]=
+/* this MUST correspond to the enum in src/gromacs/topology/idef.h */
+const t_interaction_function interaction_function[F_NRE] =
{
- def_bond ("BONDS", "Bond", 2, 2, 2, eNR_BONDS, bonds ),
- def_bond ("G96BONDS", "G96Bond", 2, 2, 2, eNR_BONDS, g96bonds ),
- def_bond ("MORSE", "Morse", 2, 3, 3, eNR_MORSE, morse_bonds ),
- def_bond ("CUBICBONDS","Cubic Bonds", 2, 3, 0, eNR_CUBICBONDS, cubic_bonds),
- def_bondnb ("CONNBONDS","Connect Bonds", 2, 0, 0, 0, unimplemented ),
- def_bonded ("HARMONIC", "Harmonic Pot.", 2, 2, 2, eNR_BONDS, bonds ),
- def_bondnb ("FENEBONDS", "FENE Bonds", 2, 2, 0, eNR_FENEBONDS, FENE_bonds ),
- def_bondt ("TABBONDS", "Tab. Bonds", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
- def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
- def_bonded ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4, eNR_RESTRBONDS, restraint_bonds ),
- def_angle ("ANGLES", "Angle", 3, 2, 2, eNR_ANGLES, angles ),
- def_angle ("G96ANGLES","G96Angle", 3, 2, 2, eNR_ANGLES, g96angles ),
- def_angle ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2, eNR_LINEAR_ANGLES, linear_angles ),
- def_bonded ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0,0, cross_bond_bond ),
- def_bonded ("CROSS_BOND_ANGLE","BA-Cross", 3, 4, 0,0, cross_bond_angle ),
- def_angle ("UREY_BRADLEY","U-B", 3, 4, 4, 0, urey_bradley ),
- def_angle ("QANGLES","Quartic Angles", 3, 6, 0, eNR_QANGLES, quartic_angles ),
- def_bondedt ("TABANGLES", "Tab. Angles", 3, 2, 2, eNR_TABANGLES, tab_angles ),
- def_bonded ("PDIHS", "Proper Dih.", 4, 3, 3, eNR_PROPER, pdihs ),
- def_bonded ("RBDIHS", "Ryckaert-Bell.", 4, 6, 6, eNR_RB, rbdihs ),
- def_bonded ("FOURDIHS", "Fourier Dih.", 4, 4, 4, eNR_FOURDIH, rbdihs ),
- def_bonded ("IDIHS", "Improper Dih.", 4, 2, 2, eNR_IMPROPER,idihs ),
- def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_PROPER, pdihs ),
- def_bondedt ("TABDIHS", "Tab. Dih.", 4, 2, 2, eNR_TABDIHS, tab_dihs ),
- def_bonded ("CMAP", "CMAP Dih.", 5, -1, -1, eNR_CMAP, unimplemented ),
- def_bonded ("GB12", "GB 1-2 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
- def_bonded ("GB13", "GB 1-3 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
- def_bonded ("GB14", "GB 1-4 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
- def_nofc ("GBPOL", "GB Polarization" ),
- def_nofc ("NPSOLVATION", "Nonpolar Sol." ),
- def_bondedz ("LJ14", "LJ-14", 2, 2, 2, eNR_NB14, unimplemented ),
- def_nofc ("COUL14", "Coulomb-14" ),
- def_bondedz ("LJC14_Q", "LJC-14 q", 2, 5, 0, eNR_NB14, unimplemented ),
- def_bondedz ("LJC_NB", "LJC Pairs NB", 2, 4, 0, eNR_NB14, unimplemented ),
- def_nb ("LJ_SR", "LJ (SR)", 2, 2 ),
- def_nb ("BHAM", "Buck.ham (SR)", 2, 3 ),
- def_nofc ("LJ_LR", "LJ (LR)" ),
- def_nofc ("BHAM_LR", "Buck.ham (LR)" ),
- def_nofc ("DISPCORR", "Disper. corr." ),
- def_nofc ("COUL_SR", "Coulomb (SR)" ),
- def_nofc ("COUL_LR", "Coulomb (LR)" ),
- def_nofc ("RF_EXCL", "RF excl." ),
- def_nofc ("COUL_RECIP", "Coul. recip." ),
- def_nofc ("DPD", "DPD" ),
- def_bondnb ("POLARIZATION", "Polarization",2, 1, 0, 0, polarize ),
- def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
- def_bonded ("THOLE", "Thole Pol.", 4, 3, 0, eNR_THOLE, thole_pol ),
- def_bondnb ("ANHARM_POL", "Anharm. Pol.",2, 3, 0, 0, anharm_polarize ),
- def_bonded ("POSRES", "Position Rest.", 1, 3, 3, eNR_POSRES, unimplemented ),
- def_bonded ("FBPOSRES","Flat-bottom posres", 1, 3, 0, eNR_FBPOSRES, unimplemented ),
- def_bonded ("DISRES", "Dis. Rest.", 2, 6, 0, eNR_DISRES, ta_disres ),
- def_nofc ("DISRESVIOL", "D.R.Viol. (nm)" ),
- def_bonded ("ORIRES", "Orient. Rest.", 2, 6, 0, eNR_ORIRES, orires ),
- def_nofc ("ORDEV", "Ori. R. RMSD" ),
- def_bonded ("ANGRES", "Angle Rest.", 4, 3, 3, eNR_ANGRES, angres ),
- def_bonded ("ANGRESZ", "Angle Rest. Z", 2, 3, 3, eNR_ANGRESZ,angresz ),
- def_bonded ("DIHRES", "Dih. Rest.", 4, 3, 3, eNR_DIHRES, dihres ),
- def_nofc ("DIHRESVIOL", "Dih. Rest. Viol." ), /* obsolete */
- def_shkcb ("CONSTR", "Constraint", 2, 1, 1 ),
- def_shk ("CONSTRNC", "Constr. No Conn.",2, 1, 1 ),
- def_shkcb ("SETTLE", "Settle", 3, 2, 0 ),
- def_vsite ("VSITE2", "Virtual site 2", 3, 1 ),
- def_vsite ("VSITE3", "Virtual site 3", 4, 2 ),
- def_vsite ("VSITE3FD", "Virtual site 3fd",4, 2 ),
- def_vsite ("VSITE3FAD","Virtual site 3fad",4, 2 ),
- def_vsite ("VSITE3OUT","Virtual site 3out",4, 3 ),
- def_vsite ("VSITE4FD", "Virtual site 4fd", 5, 3 ),
- def_vsite ("VSITE4FDN","Virtual site 4fdn",5, 3 ),
- def_vsite ("VSITEN", "Virtual site N", 2, 2 ),
- def_nofc ("COM_PULL", "COM Pull En." ),
- def_nofc ("EQM", "Quantum En." ),
- def_nofc ("EPOT", "Potential" ),
- def_nofc ("EKIN", "Kinetic En." ),
- def_nofc ("ETOT", "Total Energy" ),
- def_nofc ("ECONS", "Conserved En." ),
- def_nofc ("TEMP", "Temperature" ),
- def_nofc ("VTEMP", "Vir. Temp." ),
- /* Note that pressure names can not be more than 8 char's,
- * because " (bar)" is appended to them.
- */
- def_nofc ("PDISPCORR","Pres. DC" ),
- def_nofc ("PRES", "Pressure" ),
- def_nofc ("DH/DL_CON","dH/dl constr." ), /* obsolete */
- def_nofc ("DV/DL", "dVremain/dl" ),
- def_nofc ("DK/DL", "dEkin/dl" ),
- def_nofc ("DVC/DL", "dVcoul/dl" ),
- def_nofc ("DVV/DL", "dVvdw/dl" ),
- def_nofc ("DVB/DL", "dVbonded/dl" ),
- def_nofc ("DVR/DL", "dVrestraint/dl" ),
- def_nofc ("DVT/DL", "dVtemperature/dl" )
+ def_bond ("BONDS", "Bond", 2, 2, 2, eNR_BONDS, bonds ),
+ def_bond ("G96BONDS", "G96Bond", 2, 2, 2, eNR_BONDS, g96bonds ),
+ def_bond ("MORSE", "Morse", 2, 3, 3, eNR_MORSE, morse_bonds ),
+ def_bond ("CUBICBONDS", "Cubic Bonds", 2, 3, 0, eNR_CUBICBONDS, cubic_bonds),
+ def_bondnb ("CONNBONDS", "Connect Bonds", 2, 0, 0, 0, unimplemented ),
+ def_bonded ("HARMONIC", "Harmonic Pot.", 2, 2, 2, eNR_BONDS, bonds ),
+ def_bondnb ("FENEBONDS", "FENE Bonds", 2, 2, 0, eNR_FENEBONDS, FENE_bonds ),
+ def_bondt ("TABBONDS", "Tab. Bonds", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
+ def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
+ def_bonded ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4, eNR_RESTRBONDS, restraint_bonds ),
+ def_angle ("ANGLES", "Angle", 3, 2, 2, eNR_ANGLES, angles ),
+ def_angle ("G96ANGLES", "G96Angle", 3, 2, 2, eNR_ANGLES, g96angles ),
+ def_angle ("RESTRANGLES", "Restricted Angles", 3, 2, 2, eNR_ANGLES, restrangles),
+ def_angle ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2, eNR_LINEAR_ANGLES, linear_angles ),
+ def_bonded ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, 0, cross_bond_bond ),
+ def_bonded ("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0, 0, cross_bond_angle ),
+ def_angle ("UREY_BRADLEY", "U-B", 3, 4, 4, 0, urey_bradley ),
+ def_angle ("QANGLES", "Quartic Angles", 3, 6, 0, eNR_QANGLES, quartic_angles ),
+ def_bondedt ("TABANGLES", "Tab. Angles", 3, 2, 2, eNR_TABANGLES, tab_angles ),
+ def_bonded ("PDIHS", "Proper Dih.", 4, 3, 3, eNR_PROPER, pdihs ),
+ def_bonded ("RBDIHS", "Ryckaert-Bell.", 4, 6, 6, eNR_RB, rbdihs ),
+ def_bonded ("RESTRDIHS", "Restricted Dih.", 4, 2, 2, eNR_PROPER, restrdihs),
+ def_bonded ("CBTDIHS", "CBT Dih.", 4, 6, 6, eNR_RB, cbtdihs ),
+ def_bonded ("FOURDIHS", "Fourier Dih.", 4, 4, 4, eNR_FOURDIH, rbdihs ),
+ def_bonded ("IDIHS", "Improper Dih.", 4, 2, 2, eNR_IMPROPER, idihs ),
+ def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_IMPROPER, pdihs ),
+ def_bondedt ("TABDIHS", "Tab. Dih.", 4, 2, 2, eNR_TABDIHS, tab_dihs ),
+ def_bonded ("CMAP", "CMAP Dih.", 5, -1, -1, eNR_CMAP, unimplemented ),
+ def_bonded ("GB12", "GB 1-2 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
+ def_bonded ("GB13", "GB 1-3 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
+ def_bonded ("GB14", "GB 1-4 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
+ def_nofc ("GBPOL", "GB Polarization" ),
+ def_nofc ("NPSOLVATION", "Nonpolar Sol." ),
+ def_bondedz ("LJ14", "LJ-14", 2, 2, 2, eNR_NB14, unimplemented ),
+ def_nofc ("COUL14", "Coulomb-14" ),
+ def_bondedz ("LJC14_Q", "LJC-14 q", 2, 5, 0, eNR_NB14, unimplemented ),
+ def_bondedz ("LJC_NB", "LJC Pairs NB", 2, 4, 0, eNR_NB14, unimplemented ),
+ def_nb ("LJ_SR", "LJ (SR)", 2, 2 ),
+ def_nb ("BHAM", "Buck.ham (SR)", 2, 3 ),
+ def_nofc ("LJ_LR", "LJ (LR)" ),
+ def_nofc ("BHAM_LR", "Buck.ham (LR)" ),
+ def_nofc ("DISPCORR", "Disper. corr." ),
+ def_nofc ("COUL_SR", "Coulomb (SR)" ),
+ def_nofc ("COUL_LR", "Coulomb (LR)" ),
+ def_nofc ("RF_EXCL", "RF excl." ),
+ def_nofc ("COUL_RECIP", "Coul. recip." ),
+ def_nofc ("LJ_RECIP", "LJ recip." ),
+ def_nofc ("DPD", "DPD" ),
+ def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, 0, polarize ),
+ def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
+ def_bonded ("THOLE", "Thole Pol.", 4, 3, 0, eNR_THOLE, thole_pol ),
+ def_bondnb ("ANHARM_POL", "Anharm. Pol.", 2, 3, 0, 0, anharm_polarize ),
+ def_bonded ("POSRES", "Position Rest.", 1, 3, 3, eNR_POSRES, unimplemented ),
+ def_bonded ("FBPOSRES", "Flat-bottom posres", 1, 3, 0, eNR_FBPOSRES, unimplemented ),
+ def_bonded ("DISRES", "Dis. Rest.", 2, 6, 0, eNR_DISRES, ta_disres ),
+ def_nofc ("DISRESVIOL", "D.R.Viol. (nm)" ),
+ def_bonded ("ORIRES", "Orient. Rest.", 2, 6, 0, eNR_ORIRES, orires ),
+ def_nofc ("ORDEV", "Ori. R. RMSD" ),
+ def_bonded ("ANGRES", "Angle Rest.", 4, 3, 3, eNR_ANGRES, angres ),
+ def_bonded ("ANGRESZ", "Angle Rest. Z", 2, 3, 3, eNR_ANGRESZ, angresz ),
+ def_bonded ("DIHRES", "Dih. Rest.", 4, 3, 3, eNR_DIHRES, dihres ),
+ def_nofc ("DIHRESVIOL", "Dih. Rest. Viol." ), /* obsolete */
+ def_shkcb ("CONSTR", "Constraint", 2, 1, 1 ),
+ def_shk ("CONSTRNC", "Constr. No Conn.", 2, 1, 1 ),
+ def_shkcb ("SETTLE", "Settle", 3, 2, 0 ),
+ def_vsite ("VSITE2", "Virtual site 2", 3, 1 ),
+ def_vsite ("VSITE3", "Virtual site 3", 4, 2 ),
+ def_vsite ("VSITE3FD", "Virtual site 3fd", 4, 2 ),
+ def_vsite ("VSITE3FAD", "Virtual site 3fad", 4, 2 ),
+ def_vsite ("VSITE3OUT", "Virtual site 3out", 4, 3 ),
+ def_vsite ("VSITE4FD", "Virtual site 4fd", 5, 3 ),
+ def_vsite ("VSITE4FDN", "Virtual site 4fdn", 5, 3 ),
+ def_vsite ("VSITEN", "Virtual site N", 2, 2 ),
+ def_nofc ("COM_PULL", "COM Pull En." ),
+ def_nofc ("EQM", "Quantum En." ),
+ def_nofc ("EPOT", "Potential" ),
+ def_nofc ("EKIN", "Kinetic En." ),
+ def_nofc ("ETOT", "Total Energy" ),
+ def_nofc ("ECONS", "Conserved En." ),
+ def_nofc ("TEMP", "Temperature" ),
+ def_nofc ("VTEMP", "Vir. Temp. (not used)" ),
+ /* Note that pressure names can not be more than 8 char's,
+ * because " (bar)" is appended to them.
+ */
+ def_nofc ("PDISPCORR", "Pres. DC" ),
+ def_nofc ("PRES", "Pressure" ),
+ def_nofc ("DH/DL_CON", "dH/dl constr." ), /* obsolete */
+ def_nofc ("DV/DL", "dVremain/dl" ),
+ def_nofc ("DK/DL", "dEkin/dl" ),
+ def_nofc ("DVC/DL", "dVcoul/dl" ),
+ def_nofc ("DVV/DL", "dVvdw/dl" ),
+ def_nofc ("DVB/DL", "dVbonded/dl" ),
+ def_nofc ("DVR/DL", "dVrestraint/dl" ),
+ def_nofc ("DVT/DL", "dVtemperature/dl" )
};
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff