| 8 |
|
#include "UseTheForce/ForceFields.hpp" |
| 9 |
|
#include "primitives/SRI.hpp" |
| 10 |
|
#include "utils/simError.h" |
| 11 |
< |
|
| 12 |
< |
#include "UseTheForce/fortranWrappers.hpp" |
| 11 |
> |
#include "types/DirectionalAtomType.hpp" |
| 12 |
> |
#include "UseTheForce/DarkSide/lj_interface.h" |
| 13 |
> |
#include "UseTheForce/DarkSide/dipole_interface.h" |
| 14 |
> |
#include "UseTheForce/DarkSide/sticky_interface.h" |
| 15 |
|
|
| 16 |
|
#ifdef IS_MPI |
| 17 |
|
#include "UseTheForce/mpiForceField.h" |
| 467 |
|
currentBendType = NULL; |
| 468 |
|
headTorsionType = NULL; |
| 469 |
|
currentTorsionType = NULL; |
| 468 |
– |
|
| 469 |
– |
// do the funtion wrapping |
| 470 |
– |
wrapMeFF( this ); |
| 470 |
|
|
| 471 |
|
|
| 472 |
|
#ifdef IS_MPI |
| 652 |
|
} |
| 653 |
|
|
| 654 |
|
|
| 655 |
< |
void DUFF::initForceField( int ljMixRule ){ |
| 655 |
> |
void DUFF::initForceField(){ |
| 656 |
|
|
| 657 |
< |
initFortran( ljMixRule, entry_plug->useReactionField ); |
| 657 |
> |
initFortran( entry_plug->useReactionField ); |
| 658 |
|
} |
| 659 |
|
|
| 660 |
|
double DUFF::getAtomTypeMass (char* atomType) { |
| 673 |
|
|
| 674 |
|
void DUFF::readParams( void ){ |
| 675 |
|
|
| 676 |
< |
int identNum; |
| 676 |
> |
int identNum, isError; |
| 677 |
|
|
| 678 |
|
atomStruct atomInfo; |
| 679 |
|
bondStruct bondInfo; |
| 680 |
|
bendStruct bendInfo; |
| 681 |
|
torsionStruct torsionInfo; |
| 682 |
+ |
|
| 683 |
+ |
AtomType* at; |
| 684 |
|
|
| 685 |
|
bigSigma = 0.0; |
| 686 |
|
|
| 781 |
|
} |
| 782 |
|
|
| 783 |
|
#endif // is_mpi |
| 784 |
< |
|
| 784 |
< |
|
| 785 |
< |
|
| 786 |
< |
// call new A_types in fortran |
| 787 |
< |
|
| 788 |
< |
int isError; |
| 789 |
< |
|
| 784 |
> |
|
| 785 |
|
// dummy variables |
| 786 |
< |
|
| 792 |
< |
int isGB = 0; |
| 793 |
< |
int isLJ = 1; |
| 794 |
< |
int isEAM =0; |
| 795 |
< |
int isCharge = 0; |
| 796 |
< |
double charge=0.0; |
| 797 |
< |
|
| 786 |
> |
|
| 787 |
|
currentAtomType = headAtomType->next;; |
| 788 |
< |
while( currentAtomType != NULL ){ |
| 789 |
< |
|
| 790 |
< |
if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
| 791 |
< |
if(currentAtomType->isSSD) { |
| 792 |
< |
entry_plug->useSticky = 1; |
| 793 |
< |
set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), |
| 794 |
< |
&(currentAtomType->v0p), |
| 795 |
< |
&(currentAtomType->rl), &(currentAtomType->ru), |
| 796 |
< |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
| 788 |
> |
while( currentAtomType != NULL ){ |
| 789 |
> |
|
| 790 |
> |
if( currentAtomType->name[0] != '\0' ){ |
| 791 |
> |
|
| 792 |
> |
if (currentAtomType->isSSD || currentAtomType->isDipole) |
| 793 |
> |
DirectionalAtomType* at = new DirectionalAtomType(); |
| 794 |
> |
else |
| 795 |
> |
AtomType* at = new AtomType(); |
| 796 |
> |
|
| 797 |
> |
if (currentAtomType->isSSD) { |
| 798 |
> |
((DirectionalAtomType*)at)->setSticky(); |
| 799 |
> |
entry_plug->useSticky = 1; |
| 800 |
> |
} |
| 801 |
> |
|
| 802 |
> |
if (currentAtomType->isDipole) { |
| 803 |
> |
((DirectionalAtomType*)at)->setDipole(); |
| 804 |
> |
entry_plug->useDipoles = 1; |
| 805 |
> |
} |
| 806 |
> |
|
| 807 |
> |
at->setIdent(currentAtomType->ident); |
| 808 |
> |
at->setName(currentAtomType->name); |
| 809 |
> |
at->setLennardJones(); |
| 810 |
> |
at->complete(); |
| 811 |
|
} |
| 812 |
+ |
currentAtomType = currentAtomType->next; |
| 813 |
+ |
} |
| 814 |
+ |
|
| 815 |
+ |
currentAtomType = headAtomType->next;; |
| 816 |
+ |
while( currentAtomType != NULL ){ |
| 817 |
|
|
| 818 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 819 |
|
isError = 0; |
| 820 |
< |
makeAtype( &(currentAtomType->ident), |
| 821 |
< |
&isLJ, |
| 814 |
< |
&(currentAtomType->isSSD), |
| 815 |
< |
&(currentAtomType->isDipole), |
| 816 |
< |
&isGB, |
| 817 |
< |
&isEAM, |
| 818 |
< |
&isCharge, |
| 819 |
< |
&(currentAtomType->epslon), |
| 820 |
< |
&(currentAtomType->sigma), |
| 821 |
< |
&charge, |
| 822 |
< |
&(currentAtomType->dipole), |
| 823 |
< |
&isError ); |
| 820 |
> |
newLJtype( &(currentAtomType->ident), &(currentAtomType->sigma), |
| 821 |
> |
&(currentAtomType->epslon), &isError); |
| 822 |
|
if( isError ){ |
| 823 |
< |
sprintf( painCave.errMsg, |
| 824 |
< |
"Error initializing the \"%s\" atom type in fortran\n", |
| 825 |
< |
currentAtomType->name ); |
| 826 |
< |
painCave.isFatal = 1; |
| 827 |
< |
simError(); |
| 823 |
> |
sprintf( painCave.errMsg, |
| 824 |
> |
"Error initializing the \"%s\" LJ type in fortran\n", |
| 825 |
> |
currentAtomType->name ); |
| 826 |
> |
painCave.isFatal = 1; |
| 827 |
> |
simError(); |
| 828 |
|
} |
| 829 |
+ |
|
| 830 |
+ |
if (currentAtomType->isDipole) { |
| 831 |
+ |
newDipoleType(&(currentAtomType->ident), &(currentAtomType->dipole), |
| 832 |
+ |
&isError); |
| 833 |
+ |
if( isError ){ |
| 834 |
+ |
sprintf( painCave.errMsg, |
| 835 |
+ |
"Error initializing the \"%s\" dipole type in fortran\n", |
| 836 |
+ |
currentAtomType->name ); |
| 837 |
+ |
painCave.isFatal = 1; |
| 838 |
+ |
simError(); |
| 839 |
+ |
} |
| 840 |
+ |
} |
| 841 |
+ |
|
| 842 |
+ |
if(currentAtomType->isSSD) { |
| 843 |
+ |
makeStickyType( &(currentAtomType->w0), &(currentAtomType->v0), |
| 844 |
+ |
&(currentAtomType->v0p), |
| 845 |
+ |
&(currentAtomType->rl), &(currentAtomType->ru), |
| 846 |
+ |
&(currentAtomType->rlp), &(currentAtomType->rup)); |
| 847 |
+ |
} |
| 848 |
+ |
|
| 849 |
|
} |
| 850 |
|
currentAtomType = currentAtomType->next; |
| 851 |
|
} |
| 1109 |
|
|
| 1110 |
|
#endif // is_mpi |
| 1111 |
|
|
| 1112 |
< |
entry_plug->useLJ = 1; |
| 1112 |
> |
entry_plug->useLennardJones = 1; |
| 1113 |
|
} |
| 1114 |
|
|
| 1115 |
|
|
