22 |
|
#define HARMONIC_BOND 1 |
23 |
|
|
24 |
|
|
25 |
< |
namespace TPE { // restrict the access of the folowing to this file only. |
25 |
> |
namespace DUFF_NS { // restrict the access of the folowing to this file only. |
26 |
|
|
27 |
|
|
28 |
|
// Declare the structures that will be passed by MPI |
420 |
|
|
421 |
|
} // namespace |
422 |
|
|
423 |
< |
using namespace TPE; |
423 |
> |
using namespace DUFF_NS; |
424 |
|
|
425 |
|
|
426 |
|
//**************************************************************** |
764 |
|
|
765 |
|
int isGB = 0; |
766 |
|
int isLJ = 1; |
767 |
+ |
int isEAM =0; |
768 |
|
double GB_dummy = 0.0; |
769 |
|
|
770 |
|
|
784 |
|
&(currentAtomType->isSSD), |
785 |
|
&(currentAtomType->isDipole), |
786 |
|
&isGB, |
787 |
+ |
&isEAM, |
788 |
|
&(currentAtomType->epslon), |
789 |
|
&(currentAtomType->sigma), |
790 |
|
&(currentAtomType->dipole), |
1410 |
|
} |
1411 |
|
|
1412 |
|
|
1413 |
< |
int TPE::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){ |
1413 |
> |
int DUFF_NS::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){ |
1414 |
|
|
1415 |
|
char* the_token; |
1416 |
|
|
1504 |
|
else return 0; |
1505 |
|
} |
1506 |
|
|
1507 |
< |
int TPE::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){ |
1507 |
> |
int DUFF_NS::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){ |
1508 |
|
|
1509 |
|
char* the_token; |
1510 |
|
char bondType[30]; |
1581 |
|
} |
1582 |
|
|
1583 |
|
|
1584 |
< |
int TPE::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){ |
1584 |
> |
int DUFF_NS::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){ |
1585 |
|
|
1586 |
|
char* the_token; |
1587 |
|
|
1669 |
|
else return 0; |
1670 |
|
} |
1671 |
|
|
1672 |
< |
int TPE::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){ |
1672 |
> |
int DUFF_NS::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){ |
1673 |
|
|
1674 |
|
char* the_token; |
1675 |
|
|