| 217 |
|
|
| 218 |
|
ffPath = getenv( ffPath_env ); |
| 219 |
|
if( ffPath == NULL ) { |
| 220 |
< |
sprintf( painCave.errMsg, |
| 221 |
< |
"Error opening the force field parameter file: %s\n" |
| 222 |
< |
"Have you tried setting the FORCE_PARAM_PATH environment " |
| 223 |
< |
"vairable?\n", |
| 224 |
< |
fileName ); |
| 225 |
< |
painCave.isFatal = 1; |
| 226 |
< |
simError(); |
| 220 |
> |
STR_DEFINE(ffPath, FRC_PATH ); |
| 221 |
|
} |
| 222 |
|
|
| 223 |
|
|
| 1003 |
|
// if things go well, last will be set to 0 |
| 1004 |
|
|
| 1005 |
|
QuadraticBend* qBend; |
| 1006 |
+ |
GhostBend* gBend; |
| 1007 |
|
SRI **the_sris; |
| 1008 |
|
Atom** the_atoms; |
| 1009 |
|
int nBends; |
| 1104 |
|
|
| 1105 |
|
atomA = the_atoms[a]->getType(); |
| 1106 |
|
atomB = the_atoms[b]->getType(); |
| 1107 |
< |
atomC = the_atoms[c]->getType(); |
| 1107 |
> |
|
| 1108 |
> |
if( the_bends[i].isGhost ) atomC = "GHOST"; |
| 1109 |
> |
else atomC = the_atoms[c]->getType(); |
| 1110 |
> |
|
| 1111 |
|
currentBendType = headBendType->find( atomA, atomB, atomC ); |
| 1112 |
|
if( currentBendType == NULL ){ |
| 1113 |
|
sprintf( painCave.errMsg, "BendType error, %s - %s - %s not found" |
| 1120 |
|
if( !strcmp( currentBendType->type, "quadratic" ) ){ |
| 1121 |
|
|
| 1122 |
|
index = i + entry_plug->n_bonds; |
| 1123 |
< |
qBend = new QuadraticBend( *the_atoms[a], |
| 1124 |
< |
*the_atoms[b], |
| 1125 |
< |
*the_atoms[c] ); |
| 1126 |
< |
qBend->setConstants( currentBendType->k1, |
| 1127 |
< |
currentBendType->k2, |
| 1128 |
< |
currentBendType->k3, |
| 1129 |
< |
currentBendType->t0 ); |
| 1130 |
< |
the_sris[index] = qBend; |
| 1123 |
> |
|
| 1124 |
> |
if( the_bends[i].isGhost){ |
| 1125 |
> |
|
| 1126 |
> |
if( the_bends[i].ghost == b ){ |
| 1127 |
> |
// do nothing |
| 1128 |
> |
} |
| 1129 |
> |
else if( the_bends[i].ghost == a ){ |
| 1130 |
> |
c = a; |
| 1131 |
> |
a = b; |
| 1132 |
> |
b = a; |
| 1133 |
> |
} |
| 1134 |
> |
else{ |
| 1135 |
> |
sprintf( painCave.errMsg, |
| 1136 |
> |
"BendType error, %s - %s - %s,\n" |
| 1137 |
> |
" --> central atom is not " |
| 1138 |
> |
"correctly identified with the " |
| 1139 |
> |
"\"ghostVectorSource = \" tag.\n", |
| 1140 |
> |
atomA, atomB, atomC ); |
| 1141 |
> |
painCave.isFatal = 1; |
| 1142 |
> |
simError(); |
| 1143 |
> |
} |
| 1144 |
> |
|
| 1145 |
> |
gBend = new GhostBend( *the_atoms[a], |
| 1146 |
> |
*the_atoms[b] ); |
| 1147 |
> |
gBend->setConstants( currentBendType->k1, |
| 1148 |
> |
currentBendType->k2, |
| 1149 |
> |
currentBendType->k3, |
| 1150 |
> |
currentBendType->t0 ); |
| 1151 |
> |
the_sris[index] = gBend; |
| 1152 |
> |
} |
| 1153 |
> |
else{ |
| 1154 |
> |
qBend = new QuadraticBend( *the_atoms[a], |
| 1155 |
> |
*the_atoms[b], |
| 1156 |
> |
*the_atoms[c] ); |
| 1157 |
> |
qBend->setConstants( currentBendType->k1, |
| 1158 |
> |
currentBendType->k2, |
| 1159 |
> |
currentBendType->k3, |
| 1160 |
> |
currentBendType->t0 ); |
| 1161 |
> |
the_sris[index] = qBend; |
| 1162 |
> |
} |
| 1163 |
|
} |
| 1164 |
|
} |
| 1165 |
|
|
