/* this MUST correspond to the enum in src/gromacs/topology/ifunc.h */
const t_interaction_function interaction_function[F_NRE] = {
- def_bond("BONDS", "Bond", 2, 2, 2), def_bond("G96BONDS", "G96Bond", 2, 2, 2),
- def_bond("MORSE", "Morse", 2, 3, 3), def_bond("CUBICBONDS", "Cubic Bonds", 2, 3, 0),
+ def_bond("BONDS", "Bond", 2, 2, 2),
+ def_bond("G96BONDS", "G96Bond", 2, 2, 2),
+ def_bond("MORSE", "Morse", 2, 3, 3),
+ def_bond("CUBICBONDS", "Cubic Bonds", 2, 3, 0),
def_bondnb("CONNBONDS", "Connect Bonds", 2, 0, 0),
- def_bonded("HARMONIC", "Harmonic Pot.", 2, 2, 2), def_bondnb("FENEBONDS", "FENE Bonds", 2, 2, 0),
- def_bondt("TABBONDS", "Tab. Bonds", 2, 2, 2), def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2),
- def_bonded("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4), def_angle("ANGLES", "Angle", 3, 2, 2),
- def_angle("G96ANGLES", "G96Angle", 3, 2, 2), def_angle("RESTRANGLES", "Restricted Angles", 3, 2, 2),
+ def_bonded("HARMONIC", "Harmonic Pot.", 2, 2, 2),
+ def_bondnb("FENEBONDS", "FENE Bonds", 2, 2, 0),
+ def_bondt("TABBONDS", "Tab. Bonds", 2, 2, 2),
+ def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2),
+ def_bonded("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4),
+ def_angle("ANGLES", "Angle", 3, 2, 2),
+ def_angle("G96ANGLES", "G96Angle", 3, 2, 2),
+ def_angle("RESTRANGLES", "Restricted Angles", 3, 2, 2),
def_angle("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2),
def_bonded("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0),
- def_bonded("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0), def_angle("UREY_BRADLEY", "U-B", 3, 4, 4),
- def_angle("QANGLES", "Quartic Angles", 3, 6, 0), def_bondedt("TABANGLES", "Tab. Angles", 3, 2, 2),
- def_dihedral("PDIHS", "Proper Dih.", 4, 3, 3), def_dihedral("RBDIHS", "Ryckaert-Bell.", 4, 6, 6),
+ def_bonded("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0),
+ def_angle("UREY_BRADLEY", "U-B", 3, 4, 4),
+ def_angle("QANGLES", "Quartic Angles", 3, 6, 0),
+ def_bondedt("TABANGLES", "Tab. Angles", 3, 2, 2),
+ def_dihedral("PDIHS", "Proper Dih.", 4, 3, 3),
+ def_dihedral("RBDIHS", "Ryckaert-Bell.", 4, 6, 6),
def_dihedral("RESTRDIHS", "Restricted Dih.", 4, 2, 2),
- def_dihedral("CBTDIHS", "CBT Dih.", 4, 6, 6), def_dihedral("FOURDIHS", "Fourier Dih.", 4, 4, 4),
- def_dihedral("IDIHS", "Improper Dih.", 4, 2, 2), def_dihedral("PIDIHS", "Improper Dih.", 4, 3, 3),
+ def_dihedral("CBTDIHS", "CBT Dih.", 4, 6, 6),
+ def_dihedral("FOURDIHS", "Fourier Dih.", 4, 4, 4),
+ def_dihedral("IDIHS", "Improper Dih.", 4, 2, 2),
+ def_dihedral("PIDIHS", "Improper Dih.", 4, 3, 3),
def_dihedral_tabulated("TABDIHS", "Tab. Dih.", 4, 2, 2),
- def_dihedral("CMAP", "CMAP Dih.", 5, -1, -1), def_nofc("GB12", "GB 1-2 Pol. (unused)"),
- def_nofc("GB13", "GB 1-3 Pol. (unused)"), def_nofc("GB14", "GB 1-4 Pol. (unused)"),
- def_nofc("GBPOL", "GB Polarization (unused)"), def_nofc("NPSOLVATION", "Nonpolar Sol. (unused)"),
- def_pair("LJ14", "LJ-14", 2, 2, 2), def_nofc("COUL14", "Coulomb-14"),
- def_pair("LJC14_Q", "LJC-14 q", 2, 5, 0), def_pair("LJC_NB", "LJC Pairs NB", 2, 4, 0),
- def_nb("LJ_SR", "LJ (SR)", 2, 2), def_nb("BHAM", "Buck.ham (SR)", 2, 3),
- def_nofc("LJ_LR", "LJ (unused)"), def_nofc("BHAM_LR", "B.ham (unused)"),
- def_nofc("DISPCORR", "Disper. corr."), def_nofc("COUL_SR", "Coulomb (SR)"),
- def_nofc("COUL_LR", "Coul (unused)"), 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),
- def_bonded("WATERPOL", "Water Pol.", 5, 6, 0), def_bonded("THOLE", "Thole Pol.", 4, 3, 0),
- def_bondnb("ANHARM_POL", "Anharm. Pol.", 2, 3, 0), def_bonded("POSRES", "Position Rest.", 1, 3, 3),
- def_bonded("FBPOSRES", "Flat-bottom posres", 1, 3, 0), def_bonded("DISRES", "Dis. Rest.", 2, 6, 0),
- def_nofc("DISRESVIOL", "D.R.Viol. (nm)"), def_bonded("ORIRES", "Orient. Rest.", 2, 6, 0),
- def_nofc("ORDEV", "Ori. R. RMSD"), def_bonded("ANGRES", "Angle Rest.", 4, 3, 3),
- def_bonded("ANGRESZ", "Angle Rest. Z", 2, 3, 3), def_bonded("DIHRES", "Dih. Rest.", 4, 3, 3),
+ def_dihedral("CMAP", "CMAP Dih.", 5, -1, -1),
+ def_nofc("GB12", "GB 1-2 Pol. (unused)"),
+ def_nofc("GB13", "GB 1-3 Pol. (unused)"),
+ def_nofc("GB14", "GB 1-4 Pol. (unused)"),
+ def_nofc("GBPOL", "GB Polarization (unused)"),
+ def_nofc("NPSOLVATION", "Nonpolar Sol. (unused)"),
+ def_pair("LJ14", "LJ-14", 2, 2, 2),
+ def_nofc("COUL14", "Coulomb-14"),
+ def_pair("LJC14_Q", "LJC-14 q", 2, 5, 0),
+ def_pair("LJC_NB", "LJC Pairs NB", 2, 4, 0),
+ def_nb("LJ_SR", "LJ (SR)", 2, 2),
+ def_nb("BHAM", "Buck.ham (SR)", 2, 3),
+ def_nofc("LJ_LR", "LJ (unused)"),
+ def_nofc("BHAM_LR", "B.ham (unused)"),
+ def_nofc("DISPCORR", "Disper. corr."),
+ def_nofc("COUL_SR", "Coulomb (SR)"),
+ def_nofc("COUL_LR", "Coul (unused)"),
+ 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),
+ def_bonded("WATERPOL", "Water Pol.", 5, 6, 0),
+ def_bonded("THOLE", "Thole Pol.", 4, 3, 0),
+ def_bondnb("ANHARM_POL", "Anharm. Pol.", 2, 3, 0),
+ def_bonded("POSRES", "Position Rest.", 1, 3, 3),
+ def_bonded("FBPOSRES", "Flat-bottom posres", 1, 3, 0),
+ def_bonded("DISRES", "Dis. Rest.", 2, 6, 0),
+ def_nofc("DISRESVIOL", "D.R.Viol. (nm)"),
+ def_bonded("ORIRES", "Orient. Rest.", 2, 6, 0),
+ def_nofc("ORDEV", "Ori. R. RMSD"),
+ def_bonded("ANGRES", "Angle Rest.", 4, 3, 3),
+ def_bonded("ANGRESZ", "Angle Rest. Z", 2, 3, 3),
+ def_bonded("DIHRES", "Dih. Rest.", 4, 3, 3),
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("VSITE1", "Virtual site 1", 2, 0),
- def_vsite("VSITE2", "Virtual site 2", 3, 1), def_vsite("VSITE2FD", "Virtual site 2fd", 3, 1),
- def_vsite("VSITE3", "Virtual site 3", 4, 2), def_vsite("VSITE3FD", "Virtual site 3fd", 4, 2),
+ 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("VSITE1", "Virtual site 1", 2, 0),
+ def_vsite("VSITE2", "Virtual site 2", 3, 1),
+ def_vsite("VSITE2FD", "Virtual site 2fd", 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("DENSITYFIT", "Density fitting"),
- 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)"),
+ 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("DENSITYFIT", "Density fitting"),
+ 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("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_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")
};
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