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38 /* This file is completely threadsafe - keep it that way! */
43 #define def_bonded(str, lstr, nra, nrpa, nrpb) \
45 str, lstr, (nra), (nrpa), (nrpb), IF_BOND \
48 #define def_pair(str, lstr, nra, nrpa, nrpb) \
50 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_PAIR | IF_LIMZERO \
53 #define def_bondedt(str, lstr, nra, nrpa, nrpb) \
55 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED \
58 #define def_bondedtz(str, lstr, nra, nrpa, nrpb) \
60 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED | IF_LIMZERO \
63 #define def_angle(str, lstr, nra, nrpa, nrpb) \
65 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_ATYPE \
68 #define def_dihedral(str, lstr, nra, nrpa, nrpb) \
70 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_DIHEDRAL \
73 #define def_dihedral_tabulated(str, lstr, nra, nrpa, nrpb) \
75 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_DIHEDRAL | IF_TABULATED \
78 #define def_bond(str, lstr, nra, nrpa, nrpb) \
80 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_BTYPE \
83 #define def_bondt(str, lstr, nra, nrpa, nrpb) \
85 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_TABULATED \
88 #define def_bondnb(str, lstr, nra, nrpa, nrpb) \
90 str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND \
93 #define def_vsite(str, lstr, nra, nrpa) \
95 str, lstr, (nra), (nrpa), 0, IF_VSITE \
98 #define def_shk(str, lstr, nra, nrpa, nrpb) \
100 str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT \
103 #define def_shkcb(str, lstr, nra, nrpa, nrpb) \
105 str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT | IF_CHEMBOND \
108 #define def_nb(str, lstr, nra, nrp) \
110 str, lstr, (nra), (nrp), 0, IF_NULL \
113 #define def_nofc(str, lstr) \
115 str, lstr, 0, 0, 0, IF_NULL \
118 /* this MUST correspond to the enum in src/gromacs/topology/ifunc.h */
119 const t_interaction_function interaction_function[F_NRE] = {
120 def_bond("BONDS", "Bond", 2, 2, 2),
121 def_bond("G96BONDS", "G96Bond", 2, 2, 2),
122 def_bond("MORSE", "Morse", 2, 3, 3),
123 def_bond("CUBICBONDS", "Cubic Bonds", 2, 3, 0),
124 def_bondnb("CONNBONDS", "Connect Bonds", 2, 0, 0),
125 def_bonded("HARMONIC", "Harmonic Pot.", 2, 2, 2),
126 def_bondnb("FENEBONDS", "FENE Bonds", 2, 2, 0),
127 def_bondt("TABBONDS", "Tab. Bonds", 2, 2, 2),
128 def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2),
129 def_bonded("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4),
130 def_angle("ANGLES", "Angle", 3, 2, 2),
131 def_angle("G96ANGLES", "G96Angle", 3, 2, 2),
132 def_angle("RESTRANGLES", "Restricted Angles", 3, 2, 2),
133 def_angle("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2),
134 def_bonded("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0),
135 def_bonded("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0),
136 def_angle("UREY_BRADLEY", "U-B", 3, 4, 4),
137 def_angle("QANGLES", "Quartic Angles", 3, 6, 0),
138 def_bondedt("TABANGLES", "Tab. Angles", 3, 2, 2),
139 def_dihedral("PDIHS", "Proper Dih.", 4, 3, 3),
140 def_dihedral("RBDIHS", "Ryckaert-Bell.", 4, 6, 6),
141 def_dihedral("RESTRDIHS", "Restricted Dih.", 4, 2, 2),
142 def_dihedral("CBTDIHS", "CBT Dih.", 4, 6, 6),
143 def_dihedral("FOURDIHS", "Fourier Dih.", 4, 4, 4),
144 def_dihedral("IDIHS", "Improper Dih.", 4, 2, 2),
145 def_dihedral("PIDIHS", "Improper Dih.", 4, 3, 3),
146 def_dihedral_tabulated("TABDIHS", "Tab. Dih.", 4, 2, 2),
147 def_dihedral("CMAP", "CMAP Dih.", 5, -1, -1),
148 def_nofc("GB12", "GB 1-2 Pol. (unused)"),
149 def_nofc("GB13", "GB 1-3 Pol. (unused)"),
150 def_nofc("GB14", "GB 1-4 Pol. (unused)"),
151 def_nofc("GBPOL", "GB Polarization (unused)"),
152 def_nofc("NPSOLVATION", "Nonpolar Sol. (unused)"),
153 def_pair("LJ14", "LJ-14", 2, 2, 2),
154 def_nofc("COUL14", "Coulomb-14"),
155 def_pair("LJC14_Q", "LJC-14 q", 2, 5, 0),
156 def_pair("LJC_NB", "LJC Pairs NB", 2, 4, 0),
157 def_nb("LJ_SR", "LJ (SR)", 2, 2),
158 def_nb("BHAM", "Buck.ham (SR)", 2, 3),
159 def_nofc("LJ_LR", "LJ (unused)"),
160 def_nofc("BHAM_LR", "B.ham (unused)"),
161 def_nofc("DISPCORR", "Disper. corr."),
162 def_nofc("COUL_SR", "Coulomb (SR)"),
163 def_nofc("COUL_LR", "Coul (unused)"),
164 def_nofc("RF_EXCL", "RF excl."),
165 def_nofc("COUL_RECIP", "Coul. recip."),
166 def_nofc("LJ_RECIP", "LJ recip."),
167 def_nofc("DPD", "DPD"),
168 def_bondnb("POLARIZATION", "Polarization", 2, 1, 0),
169 def_bonded("WATERPOL", "Water Pol.", 5, 6, 0),
170 def_bonded("THOLE", "Thole Pol.", 4, 3, 0),
171 def_bondnb("ANHARM_POL", "Anharm. Pol.", 2, 3, 0),
172 def_bonded("POSRES", "Position Rest.", 1, 3, 3),
173 def_bonded("FBPOSRES", "Flat-bottom posres", 1, 3, 0),
174 def_bonded("DISRES", "Dis. Rest.", 2, 6, 0),
175 def_nofc("DISRESVIOL", "D.R.Viol. (nm)"),
176 def_bonded("ORIRES", "Orient. Rest.", 2, 6, 0),
177 def_nofc("ORDEV", "Ori. R. RMSD"),
178 def_bonded("ANGRES", "Angle Rest.", 4, 3, 3),
179 def_bonded("ANGRESZ", "Angle Rest. Z", 2, 3, 3),
180 def_bonded("DIHRES", "Dih. Rest.", 4, 3, 3),
181 def_nofc("DIHRESVIOL", "Dih. Rest. Viol."), /* obsolete */
182 def_shkcb("CONSTR", "Constraint", 2, 1, 1),
183 def_shk("CONSTRNC", "Constr. No Conn.", 2, 1, 1),
184 def_shkcb("SETTLE", "Settle", 3, 2, 0),
185 def_vsite("VSITE1", "Virtual site 1", 2, 0),
186 def_vsite("VSITE2", "Virtual site 2", 3, 1),
187 def_vsite("VSITE2FD", "Virtual site 2fd", 3, 1),
188 def_vsite("VSITE3", "Virtual site 3", 4, 2),
189 def_vsite("VSITE3FD", "Virtual site 3fd", 4, 2),
190 def_vsite("VSITE3FAD", "Virtual site 3fad", 4, 2),
191 def_vsite("VSITE3OUT", "Virtual site 3out", 4, 3),
192 def_vsite("VSITE4FD", "Virtual site 4fd", 5, 3),
193 def_vsite("VSITE4FDN", "Virtual site 4fdn", 5, 3),
194 def_vsite("VSITEN", "Virtual site N", 2, 2),
195 def_nofc("COM_PULL", "COM Pull En."),
196 def_nofc("DENSITYFIT", "Density fitting"),
197 def_nofc("EQM", "Quantum En."),
198 def_nofc("EPOT", "Potential"),
199 def_nofc("EKIN", "Kinetic En."),
200 def_nofc("ETOT", "Total Energy"),
201 def_nofc("ECONS", "Conserved En."),
202 def_nofc("TEMP", "Temperature"),
203 def_nofc("VTEMP", "Vir. Temp. (not used)"),
204 /* Note that pressure names can not be more than 8 char's,
205 * because " (bar)" is appended to them.
207 def_nofc("PDISPCORR", "Pres. DC"),
208 def_nofc("PRES", "Pressure"),
209 def_nofc("DH/DL_CON", "dH/dl constr."), /* obsolete */
210 def_nofc("DV/DL", "dVremain/dl"),
211 def_nofc("DK/DL", "dEkin/dl"),
212 def_nofc("DVC/DL", "dVcoul/dl"),
213 def_nofc("DVV/DL", "dVvdw/dl"),
214 def_nofc("DVB/DL", "dVbonded/dl"),
215 def_nofc("DVR/DL", "dVrestraint/dl"),
216 def_nofc("DVT/DL", "dVtemperature/dl")