# | Line 1 | Line 1 | |
---|---|---|
1 | < | #include <cstdlib> |
2 | < | #include <cstdio> |
3 | < | #include <cstring> |
1 | > | #include <stdlib.h> |
2 | > | #include <stdio.h> |
3 | > | #include <string.h> |
4 | ||
5 | #include <iostream> | |
6 | using namespace std; | |
# | Line 32 | Line 32 | namespace DUFF_NS { // restrict the access of the fol | |
32 | double mass; | |
33 | double epslon; | |
34 | double sigma; | |
35 | + | double charge; |
36 | double dipole; | |
37 | double w0; | |
38 | double v0; | |
# | Line 41 | Line 42 | namespace DUFF_NS { // restrict the access of the fol | |
42 | double rlp; | |
43 | double rup; | |
44 | int isSSD; | |
45 | + | int isCharge; |
46 | int isDipole; | |
47 | int ident; | |
48 | int last; // 0 -> default | |
# | Line 475 | Line 477 | DUFF::DUFF(){ | |
477 | // Init the atomStruct mpi type | |
478 | ||
479 | atomStruct atomProto; // mpiPrototype | |
480 | < | int atomBC[3] = {15,11,4}; // block counts |
480 | > | int atomBC[3] = {15,12,5}; // block counts |
481 | MPI_Aint atomDspls[3]; // displacements | |
482 | MPI_Datatype atomMbrTypes[3]; // member mpi types | |
483 | ||
# | Line 728 | Line 730 | void DUFF::readParams( void ){ | |
730 | currentAtomType = headAtomType->next; //skip the first element who is a place holder. | |
731 | while( currentAtomType != NULL ){ | |
732 | currentAtomType->duplicate( atomInfo ); | |
731 | – | |
732 | – | |
733 | ||
734 | sendFrcStruct( &atomInfo, mpiAtomStructType ); | |
735 | ||
# | Line 748 | Line 748 | void DUFF::readParams( void ){ | |
748 | else{ | |
749 | ||
750 | // listen for node 0 to send out the force params | |
751 | < | |
751 | > | |
752 | MPIcheckPoint(); | |
753 | ||
754 | headAtomType = new LinkedAtomType; | |
# | Line 756 | Line 756 | void DUFF::readParams( void ){ | |
756 | ||
757 | while( !atomInfo.last ){ | |
758 | ||
759 | – | |
760 | – | |
759 | headAtomType->add( atomInfo ); | |
760 | ||
761 | MPIcheckPoint(); | |
# | Line 779 | Line 777 | void DUFF::readParams( void ){ | |
777 | int isGB = 0; | |
778 | int isLJ = 1; | |
779 | int isEAM =0; | |
780 | + | int isCharge = 0; |
781 | + | double charge=0.0; |
782 | ||
783 | currentAtomType = headAtomType->next;; | |
784 | while( currentAtomType != NULL ){ | |
785 | ||
786 | < | if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
786 | > | if(currentAtomType->isDipole) entry_plug->useDipoles = 1; |
787 | if(currentAtomType->isSSD) { | |
788 | entry_plug->useSticky = 1; | |
789 | set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0), | |
# | Line 800 | Line 800 | void DUFF::readParams( void ){ | |
800 | &(currentAtomType->isDipole), | |
801 | &isGB, | |
802 | &isEAM, | |
803 | + | &isCharge, |
804 | &(currentAtomType->epslon), | |
805 | &(currentAtomType->sigma), | |
806 | + | &charge, |
807 | &(currentAtomType->dipole), | |
808 | &isError ); | |
809 | if( isError ){ |
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+ | Added lines |
< | Changed lines |
> | Changed lines |