[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/ForceFields.cpp

Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 892 by chuckv, Mon Dec 22 21:27:04 2003 UTC

#	Line 10 \| Line 10 \| using namespace std;
10		#endif // is_mpi
11
12
13	+	#ifdef PROFILE
14	+	#include "mdProfile.hpp"
15	+	#endif
16	+
17		#include "simError.h"
18		#include "ForceFields.hpp"
19		#include "Atom.hpp"
#	Line 26 \| Line 30 \| void ForceFields::calcRcut( void ){
30
31		//calc rCut and rList
32
33	<	entry_plug->setRcut( 2.5 * bigSigma );
33	>	entry_plug->setDefaultRcut( 2.5 * bigSigma );
34
35		}
36
#	Line 50 \| Line 54 \| void ForceFields::doForces( int calcPot, int calcStres
54		entry_plug->atoms[i]->zeroForces();
55		}
56
57	+	#ifdef PROFILE
58	+	startProfile(pro7);
59	+	#endif
60	+
61		for(i=0; i<entry_plug->n_mol; i++ ){
62		entry_plug->molecules[i].calcForces();
63		}
64
65	+	#ifdef PROFILE
66	+	endProfile( pro7 );
67	+	#endif
68	+
69		config = entry_plug->getConfiguration();
70
71		frc = config->getFrcArray();
#	Line 69 \| Line 81 \| void ForceFields::doForces( int calcPot, int calcStres
81		entry_plug->tau[i] = 0.0;
82		}
83
84	+
85	+	#ifdef PROFILE
86	+	startProfile(pro8);
87	+	#endif
88	+
89		fortranForceLoop( pos,
90		A,
91		u_l,
#	Line 80 \| Line 97 \| void ForceFields::doForces( int calcPot, int calcStres
97		&passedCalcStress,
98		&isError );
99
100	+	#ifdef PROFILE
101	+	endProfile(pro8);
102	+	#endif
103	+
104	+
105		if( isError ){
106		sprintf( painCave.errMsg,
107		"Error returned from the fortran force calculation.\n" );

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