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; |
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, |