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 ); |
1139 |
|
} |
1140 |
|
} |
1141 |
|
} |
1142 |
– |
|
1143 |
– |
|
1144 |
– |
#ifdef IS_MPI |
1145 |
– |
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
1146 |
– |
MPIcheckPoint(); |
1147 |
– |
#endif // is_mpi |
1148 |
– |
|
1142 |
|
} |
1143 |
|
|
1144 |
|
void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray, |
1177 |
|
entry_plug->n_constraints++; |
1178 |
|
} |
1179 |
|
} |
1187 |
– |
|
1188 |
– |
#ifdef IS_MPI |
1189 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" ); |
1190 |
– |
MPIcheckPoint(); |
1191 |
– |
#endif // is_mpi |
1192 |
– |
|
1180 |
|
} |
1181 |
|
|
1182 |
|
void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray, |
1258 |
|
} |
1259 |
|
} |
1260 |
|
} |
1274 |
– |
|
1275 |
– |
#ifdef IS_MPI |
1276 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" ); |
1277 |
– |
MPIcheckPoint(); |
1278 |
– |
#endif // is_mpi |
1279 |
– |
|
1261 |
|
} |
1262 |
|
|
1263 |
|
void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
1305 |
|
torsionArray[i] = cTors; |
1306 |
|
} |
1307 |
|
} |
1327 |
– |
|
1328 |
– |
#ifdef IS_MPI |
1329 |
– |
sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" ); |
1330 |
– |
MPIcheckPoint(); |
1331 |
– |
#endif // is_mpi |
1332 |
– |
|
1308 |
|
} |
1309 |
|
|
1310 |
|
void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){ |