| 842 |
|
"TraPPE_Ex bond structures read successfully." ); |
| 843 |
|
MPIcheckPoint(); |
| 844 |
|
|
| 845 |
< |
currentBondType = headBondType; |
| 845 |
> |
currentBondType = headBondType->next; |
| 846 |
|
while( currentBondType != NULL ){ |
| 847 |
|
currentBondType->duplicate( bondInfo ); |
| 848 |
|
sendFrcStruct( &bondInfo, mpiBondStructType ); |
| 857 |
|
|
| 858 |
|
// listen for node 0 to send out the force params |
| 859 |
|
|
| 860 |
< |
MPIcheckPoint(); |
| 860 |
> |
MPIcheckPoint(); |
| 861 |
|
|
| 862 |
|
headBondType = new LinkedBondType; |
| 863 |
|
recieveFrcStruct( &bondInfo, mpiBondStructType ); |
| 920 |
|
"TraPPE_Ex bend structures read successfully." ); |
| 921 |
|
MPIcheckPoint(); |
| 922 |
|
|
| 923 |
< |
currentBendType = headBendType; |
| 923 |
> |
currentBendType = headBendType->next; |
| 924 |
|
while( currentBendType != NULL ){ |
| 925 |
|
currentBendType->duplicate( bendInfo ); |
| 926 |
|
sendFrcStruct( &bendInfo, mpiBendStructType ); |
| 1000 |
|
"TraPPE_Ex torsion structures read successfully." ); |
| 1001 |
|
MPIcheckPoint(); |
| 1002 |
|
|
| 1003 |
< |
currentTorsionType = headTorsionType; |
| 1003 |
> |
currentTorsionType = headTorsionType->next; |
| 1004 |
|
while( currentTorsionType != NULL ){ |
| 1005 |
|
currentTorsionType->duplicate( torsionInfo ); |
| 1006 |
|
sendFrcStruct( &torsionInfo, mpiTorsionStructType ); |
| 1027 |
|
} |
| 1028 |
|
#endif // is_mpi |
| 1029 |
|
|
| 1030 |
+ |
entry_plug->useLJ = 1; |
| 1031 |
|
} |
| 1032 |
|
|
| 1033 |
|
|
| 1139 |
|
} |
| 1140 |
|
} |
| 1141 |
|
} |
| 1141 |
– |
|
| 1142 |
– |
|
| 1143 |
– |
#ifdef IS_MPI |
| 1144 |
– |
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
| 1145 |
– |
MPIcheckPoint(); |
| 1146 |
– |
#endif // is_mpi |
| 1147 |
– |
|
| 1142 |
|
} |
| 1143 |
|
|
| 1144 |
|
void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray, |
| 1177 |
|
entry_plug->n_constraints++; |
| 1178 |
|
} |
| 1179 |
|
} |
| 1186 |
– |
|
| 1187 |
– |
#ifdef IS_MPI |
| 1188 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" ); |
| 1189 |
– |
MPIcheckPoint(); |
| 1190 |
– |
#endif // is_mpi |
| 1191 |
– |
|
| 1180 |
|
} |
| 1181 |
|
|
| 1182 |
|
void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray, |
| 1258 |
|
} |
| 1259 |
|
} |
| 1260 |
|
} |
| 1273 |
– |
|
| 1274 |
– |
#ifdef IS_MPI |
| 1275 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" ); |
| 1276 |
– |
MPIcheckPoint(); |
| 1277 |
– |
#endif // is_mpi |
| 1278 |
– |
|
| 1261 |
|
} |
| 1262 |
|
|
| 1263 |
|
void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
| 1305 |
|
torsionArray[i] = cTors; |
| 1306 |
|
} |
| 1307 |
|
} |
| 1326 |
– |
|
| 1327 |
– |
#ifdef IS_MPI |
| 1328 |
– |
sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" ); |
| 1329 |
– |
MPIcheckPoint(); |
| 1330 |
– |
#endif // is_mpi |
| 1331 |
– |
|
| 1308 |
|
} |
| 1309 |
|
|
| 1310 |
|
void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){ |
