12 |
|
#include "fortranWrappers.hpp" |
13 |
|
|
14 |
|
#ifdef IS_MPI |
15 |
– |
#include <mpi++.h> |
15 |
|
#include "mpiForceField.h" |
16 |
|
#endif // is_mpi |
17 |
|
|
98 |
|
return NULL; |
99 |
|
} |
100 |
|
|
101 |
+ |
void printMe( void ){ |
102 |
+ |
|
103 |
+ |
std::cerr << "LinkedAtype " << name << ": ident = " << ident << "\n"; |
104 |
+ |
if( next != NULL ) next->printMe(); |
105 |
+ |
|
106 |
+ |
} |
107 |
+ |
|
108 |
|
void add( atomStruct &info ){ |
109 |
|
|
110 |
|
// check for duplicates |
146 |
|
info.dipole = dipole; |
147 |
|
info.w0 = w0; |
148 |
|
info.v0 = v0; |
149 |
+ |
info.ident = ident; |
150 |
|
info.last = 0; |
151 |
|
} |
152 |
|
|
741 |
|
recieveFrcStruct( &atomInfo, mpiAtomStructType ); |
742 |
|
} |
743 |
|
} |
744 |
+ |
|
745 |
|
#endif // is_mpi |
746 |
|
|
747 |
+ |
|
748 |
+ |
|
749 |
|
// call new A_types in fortran |
750 |
|
|
751 |
|
int isError; |
757 |
|
double GB_dummy = 0.0; |
758 |
|
|
759 |
|
|
760 |
< |
currentAtomType = headAtomType; |
760 |
> |
currentAtomType = headAtomType->next;; |
761 |
|
while( currentAtomType != NULL ){ |
762 |
|
|
763 |
|
if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
764 |
< |
if(currentAtomType->isSSD) entry_plug->useSticky = 1; |
764 |
> |
if(currentAtomType->isSSD) { |
765 |
> |
entry_plug->useSticky = 1; |
766 |
> |
set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0)); |
767 |
> |
} |
768 |
|
|
769 |
|
if( currentAtomType->name[0] != '\0' ){ |
770 |
|
isError = 0; |
776 |
|
&(currentAtomType->epslon), |
777 |
|
&(currentAtomType->sigma), |
778 |
|
&(currentAtomType->dipole), |
766 |
– |
&(currentAtomType->w0), |
767 |
– |
&(currentAtomType->v0), |
768 |
– |
&GB_dummy, |
769 |
– |
&GB_dummy, |
770 |
– |
&GB_dummy, |
771 |
– |
&GB_dummy, |
772 |
– |
&GB_dummy, |
773 |
– |
&GB_dummy, |
779 |
|
&isError ); |
780 |
|
if( isError ){ |
781 |
|
sprintf( painCave.errMsg, |
847 |
|
"TraPPE_Ex bond structures read successfully." ); |
848 |
|
MPIcheckPoint(); |
849 |
|
|
850 |
< |
currentBondType = headBondType; |
850 |
> |
currentBondType = headBondType->next; |
851 |
|
while( currentBondType != NULL ){ |
852 |
|
currentBondType->duplicate( bondInfo ); |
853 |
|
sendFrcStruct( &bondInfo, mpiBondStructType ); |
862 |
|
|
863 |
|
// listen for node 0 to send out the force params |
864 |
|
|
865 |
< |
MPIcheckPoint(); |
865 |
> |
MPIcheckPoint(); |
866 |
|
|
867 |
|
headBondType = new LinkedBondType; |
868 |
|
recieveFrcStruct( &bondInfo, mpiBondStructType ); |
925 |
|
"TraPPE_Ex bend structures read successfully." ); |
926 |
|
MPIcheckPoint(); |
927 |
|
|
928 |
< |
currentBendType = headBendType; |
928 |
> |
currentBendType = headBendType->next; |
929 |
|
while( currentBendType != NULL ){ |
930 |
|
currentBendType->duplicate( bendInfo ); |
931 |
|
sendFrcStruct( &bendInfo, mpiBendStructType ); |
1005 |
|
"TraPPE_Ex torsion structures read successfully." ); |
1006 |
|
MPIcheckPoint(); |
1007 |
|
|
1008 |
< |
currentTorsionType = headTorsionType; |
1008 |
> |
currentTorsionType = headTorsionType->next; |
1009 |
|
while( currentTorsionType != NULL ){ |
1010 |
|
currentTorsionType->duplicate( torsionInfo ); |
1011 |
|
sendFrcStruct( &torsionInfo, mpiTorsionStructType ); |
1032 |
|
} |
1033 |
|
#endif // is_mpi |
1034 |
|
|
1035 |
+ |
entry_plug->useLJ = 1; |
1036 |
|
} |
1037 |
|
|
1038 |
|
|
1144 |
|
} |
1145 |
|
} |
1146 |
|
} |
1141 |
– |
|
1142 |
– |
|
1143 |
– |
#ifdef IS_MPI |
1144 |
– |
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
1145 |
– |
MPIcheckPoint(); |
1146 |
– |
#endif // is_mpi |
1147 |
– |
|
1147 |
|
} |
1148 |
|
|
1149 |
|
void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray, |
1182 |
|
entry_plug->n_constraints++; |
1183 |
|
} |
1184 |
|
} |
1186 |
– |
|
1187 |
– |
#ifdef IS_MPI |
1188 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" ); |
1189 |
– |
MPIcheckPoint(); |
1190 |
– |
#endif // is_mpi |
1191 |
– |
|
1185 |
|
} |
1186 |
|
|
1187 |
|
void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray, |
1263 |
|
} |
1264 |
|
} |
1265 |
|
} |
1273 |
– |
|
1274 |
– |
#ifdef IS_MPI |
1275 |
– |
sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" ); |
1276 |
– |
MPIcheckPoint(); |
1277 |
– |
#endif // is_mpi |
1278 |
– |
|
1266 |
|
} |
1267 |
|
|
1268 |
|
void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
1310 |
|
torsionArray[i] = cTors; |
1311 |
|
} |
1312 |
|
} |
1326 |
– |
|
1327 |
– |
#ifdef IS_MPI |
1328 |
– |
sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" ); |
1329 |
– |
MPIcheckPoint(); |
1330 |
– |
#endif // is_mpi |
1331 |
– |
|
1313 |
|
} |
1314 |
|
|
1315 |
|
void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){ |