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 |
|
|
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; |