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37 /* This file is completely threadsafe - keep it that way! */
50 #define def_bonded(str, lstr, nra, nrpa, nrpb, ind, func) \
51 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND, (ind), (func)}
53 #define def_bondedz(str, lstr, nra, nrpa, nrpb, ind, func) \
54 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_LIMZERO, (ind), (func)}
56 #define def_bondedt(str, lstr, nra, nrpa, nrpb, ind, func) \
57 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED, (ind), (func)}
59 #define def_bondedtz(str, lstr, nra, nrpa, nrpb, ind, func) \
60 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_TABULATED | IF_LIMZERO, (ind), (func)}
62 #define def_angle(str, lstr, nra, nrpa, nrpb, ind, func) \
63 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_ATYPE, (ind), (func)}
65 #define def_bond(str, lstr, nra, nrpa, nrpb, ind, func) \
66 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_BTYPE, (ind), (func)}
68 #define def_bondt(str, lstr, nra, nrpa, nrpb, ind, func) \
69 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND | IF_TABULATED, (ind), (func)}
71 #define def_bondnb(str, lstr, nra, nrpa, nrpb, ind, func) \
72 {str, lstr, (nra), (nrpa), (nrpb), IF_BOND | IF_CHEMBOND, (ind), (func)}
74 #define def_vsite(str, lstr, nra, nrpa) \
75 {str, lstr, (nra), (nrpa), 0, IF_VSITE, -1, unimplemented}
77 #define def_shk(str, lstr, nra, nrpa, nrpb) \
78 {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT, -1, unimplemented}
80 #define def_shkcb(str, lstr, nra, nrpa, nrpb) \
81 {str, lstr, (nra), (nrpa), (nrpb), IF_CONSTRAINT | IF_CHEMBOND, -1, unimplemented}
83 #define def_nb(str, lstr, nra, nrp) \
84 {str, lstr, (nra), (nrp), 0, IF_NULL, -1, unimplemented}
86 #define def_nofc(str, lstr) \
87 {str, lstr, 0, 0, 0, IF_NULL, -1, unimplemented}
89 /* this MUST correspond to the enum in include/types/idef.h */
90 const t_interaction_function interaction_function[F_NRE] =
92 def_bond ("BONDS", "Bond", 2, 2, 2, eNR_BONDS, bonds ),
93 def_bond ("G96BONDS", "G96Bond", 2, 2, 2, eNR_BONDS, g96bonds ),
94 def_bond ("MORSE", "Morse", 2, 3, 3, eNR_MORSE, morse_bonds ),
95 def_bond ("CUBICBONDS", "Cubic Bonds", 2, 3, 0, eNR_CUBICBONDS, cubic_bonds),
96 def_bondnb ("CONNBONDS", "Connect Bonds", 2, 0, 0, 0, unimplemented ),
97 def_bonded ("HARMONIC", "Harmonic Pot.", 2, 2, 2, eNR_BONDS, bonds ),
98 def_bondnb ("FENEBONDS", "FENE Bonds", 2, 2, 0, eNR_FENEBONDS, FENE_bonds ),
99 def_bondt ("TABBONDS", "Tab. Bonds", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
100 def_bondedtz("TABBONDSNC", "Tab. Bonds NC", 2, 2, 2, eNR_TABBONDS, tab_bonds ),
101 def_bonded ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4, eNR_RESTRBONDS, restraint_bonds ),
102 def_angle ("ANGLES", "Angle", 3, 2, 2, eNR_ANGLES, angles ),
103 def_angle ("G96ANGLES", "G96Angle", 3, 2, 2, eNR_ANGLES, g96angles ),
104 def_angle ("RESTRANGLES", "Restricted Angles", 3, 2, 2, eNR_ANGLES, restrangles),
105 def_angle ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2, eNR_LINEAR_ANGLES, linear_angles ),
106 def_bonded ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, 0, cross_bond_bond ),
107 def_bonded ("CROSS_BOND_ANGLE", "BA-Cross", 3, 4, 0, 0, cross_bond_angle ),
108 def_angle ("UREY_BRADLEY", "U-B", 3, 4, 4, 0, urey_bradley ),
109 def_angle ("QANGLES", "Quartic Angles", 3, 6, 0, eNR_QANGLES, quartic_angles ),
110 def_bondedt ("TABANGLES", "Tab. Angles", 3, 2, 2, eNR_TABANGLES, tab_angles ),
111 def_bonded ("PDIHS", "Proper Dih.", 4, 3, 3, eNR_PROPER, pdihs ),
112 def_bonded ("RBDIHS", "Ryckaert-Bell.", 4, 6, 6, eNR_RB, rbdihs ),
113 def_bonded ("RESTRDIHS", "Restricted Dih.", 4, 2, 2, eNR_PROPER, restrdihs),
114 def_bonded ("CBTDIHS", "CBT Dih.", 4, 6, 6, eNR_RB, cbtdihs ),
115 def_bonded ("FOURDIHS", "Fourier Dih.", 4, 4, 4, eNR_FOURDIH, rbdihs ),
116 def_bonded ("IDIHS", "Improper Dih.", 4, 2, 2, eNR_IMPROPER, idihs ),
117 def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_IMPROPER, pdihs ),
118 def_bondedt ("TABDIHS", "Tab. Dih.", 4, 2, 2, eNR_TABDIHS, tab_dihs ),
119 def_bonded ("CMAP", "CMAP Dih.", 5, -1, -1, eNR_CMAP, unimplemented ),
120 def_bonded ("GB12", "GB 1-2 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
121 def_bonded ("GB13", "GB 1-3 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
122 def_bonded ("GB14", "GB 1-4 Pol.", 2, 4, 0, eNR_GB, unimplemented ),
123 def_nofc ("GBPOL", "GB Polarization" ),
124 def_nofc ("NPSOLVATION", "Nonpolar Sol." ),
125 def_bondedz ("LJ14", "LJ-14", 2, 2, 2, eNR_NB14, unimplemented ),
126 def_nofc ("COUL14", "Coulomb-14" ),
127 def_bondedz ("LJC14_Q", "LJC-14 q", 2, 5, 0, eNR_NB14, unimplemented ),
128 def_bondedz ("LJC_NB", "LJC Pairs NB", 2, 4, 0, eNR_NB14, unimplemented ),
129 def_nb ("LJ_SR", "LJ (SR)", 2, 2 ),
130 def_nb ("BHAM", "Buck.ham (SR)", 2, 3 ),
131 def_nofc ("LJ_LR", "LJ (LR)" ),
132 def_nofc ("BHAM_LR", "Buck.ham (LR)" ),
133 def_nofc ("DISPCORR", "Disper. corr." ),
134 def_nofc ("COUL_SR", "Coulomb (SR)" ),
135 def_nofc ("COUL_LR", "Coulomb (LR)" ),
136 def_nofc ("RF_EXCL", "RF excl." ),
137 def_nofc ("COUL_RECIP", "Coul. recip." ),
138 def_nofc ("LJ_RECIP", "LJ recip." ),
139 def_nofc ("DPD", "DPD" ),
140 def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, 0, polarize ),
141 def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
142 def_bonded ("THOLE", "Thole Pol.", 4, 3, 0, eNR_THOLE, thole_pol ),
143 def_bondnb ("ANHARM_POL", "Anharm. Pol.", 2, 3, 0, 0, anharm_polarize ),
144 def_bonded ("POSRES", "Position Rest.", 1, 3, 3, eNR_POSRES, unimplemented ),
145 def_bonded ("FBPOSRES", "Flat-bottom posres", 1, 3, 0, eNR_FBPOSRES, unimplemented ),
146 def_bonded ("DISRES", "Dis. Rest.", 2, 6, 0, eNR_DISRES, ta_disres ),
147 def_nofc ("DISRESVIOL", "D.R.Viol. (nm)" ),
148 def_bonded ("ORIRES", "Orient. Rest.", 2, 6, 0, eNR_ORIRES, orires ),
149 def_nofc ("ORDEV", "Ori. R. RMSD" ),
150 def_bonded ("ANGRES", "Angle Rest.", 4, 3, 3, eNR_ANGRES, angres ),
151 def_bonded ("ANGRESZ", "Angle Rest. Z", 2, 3, 3, eNR_ANGRESZ, angresz ),
152 def_bonded ("DIHRES", "Dih. Rest.", 4, 3, 3, eNR_DIHRES, dihres ),
153 def_nofc ("DIHRESVIOL", "Dih. Rest. Viol." ), /* obsolete */
154 def_shkcb ("CONSTR", "Constraint", 2, 1, 1 ),
155 def_shk ("CONSTRNC", "Constr. No Conn.", 2, 1, 1 ),
156 def_shkcb ("SETTLE", "Settle", 3, 2, 0 ),
157 def_vsite ("VSITE2", "Virtual site 2", 3, 1 ),
158 def_vsite ("VSITE3", "Virtual site 3", 4, 2 ),
159 def_vsite ("VSITE3FD", "Virtual site 3fd", 4, 2 ),
160 def_vsite ("VSITE3FAD", "Virtual site 3fad", 4, 2 ),
161 def_vsite ("VSITE3OUT", "Virtual site 3out", 4, 3 ),
162 def_vsite ("VSITE4FD", "Virtual site 4fd", 5, 3 ),
163 def_vsite ("VSITE4FDN", "Virtual site 4fdn", 5, 3 ),
164 def_vsite ("VSITEN", "Virtual site N", 2, 2 ),
165 def_nofc ("COM_PULL", "COM Pull En." ),
166 def_nofc ("EQM", "Quantum En." ),
167 def_nofc ("EPOT", "Potential" ),
168 def_nofc ("EKIN", "Kinetic En." ),
169 def_nofc ("ETOT", "Total Energy" ),
170 def_nofc ("ECONS", "Conserved En." ),
171 def_nofc ("TEMP", "Temperature" ),
172 def_nofc ("VTEMP", "Vir. Temp. (not used)" ),
173 /* Note that pressure names can not be more than 8 char's,
174 * because " (bar)" is appended to them.
176 def_nofc ("PDISPCORR", "Pres. DC" ),
177 def_nofc ("PRES", "Pressure" ),
178 def_nofc ("DH/DL_CON", "dH/dl constr." ), /* obsolete */
179 def_nofc ("DV/DL", "dVremain/dl" ),
180 def_nofc ("DK/DL", "dEkin/dl" ),
181 def_nofc ("DVC/DL", "dVcoul/dl" ),
182 def_nofc ("DVV/DL", "dVvdw/dl" ),
183 def_nofc ("DVB/DL", "dVbonded/dl" ),
184 def_nofc ("DVR/DL", "dVrestraint/dl" ),
185 def_nofc ("DVT/DL", "dVtemperature/dl" )