[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/TraPPE

Comparing trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp (file contents):
Revision 442 by mmeineke, Wed Apr 2 15:01:06 2003 UTC vs.
Revision 493 by mmeineke, Mon Apr 14 19:03:38 2003 UTC

#	Line 12 \| Line 12 \| using namespace std;
12		#include "fortranWrappers.hpp"
13
14		#ifdef IS_MPI
15	–	#include <mpi++.h>
15		#include "mpiForceField.h"
16		#endif // is_mpi
17
#	Line 758 \| Line 757 \| void TraPPE_ExFF::readParams( void ){
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;
#	Line 774 \| Line 776 \| void TraPPE_ExFF::readParams( void ){
776		&(currentAtomType->epslon),
777		&(currentAtomType->sigma),
778		&(currentAtomType->dipole),
777	–	&(currentAtomType->w0),
778	–	&(currentAtomType->v0),
779	–	&GB_dummy,
780	–	&GB_dummy,
781	–	&GB_dummy,
782	–	&GB_dummy,
783	–	&GB_dummy,
784	–	&GB_dummy,
779		&isError );
780		if( isError ){
781		sprintf( painCave.errMsg,
#	Line 1236 \| Line 1230 \| void TraPPE_ExFF::initializeBends( int nBends, Bend**
1230		else if( the_bends[i].ghost == a ){
1231		c = a;
1232		a = b;
1233	<	b = a;
1233	>	b = c;
1234		}
1235		else{
1236		sprintf( painCave.errMsg,

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