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

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 1167 by tim, Wed May 12 16:38:45 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

#	Line 53 \| Line 53 \| void Molecule::initialize( molInit &theInit ){
53		Atom* cutoffAtom;
54		vector<Atom*>::iterator iterAtom;
55		int atomIndex;
56	+	GenericData* gdata;
57	+	ConsRbData* rbData;
58	+	RigidBody* oldRb;
59
60		nAtoms = theInit.nAtoms;
61		nMembers = nAtoms;
#	Line 70 \| Line 73 \| void Molecule::initialize( molInit &theInit ){
73
74		myIntegrableObjects = theInit.myIntegrableObjects;
75
76	<	for (int i = 0; i < myRigidBodies.size(); i++)
76	>	for (int i = 0; i < myRigidBodies.size(); i++){
77		myRigidBodies[i]->calcRefCoords();
78	+	//just a quick hack
79	+
80	+	gdata = myRigidBodies[i]->getProperty("OldState");
81	+	if(gdata != NULL){
82	+	rbData = dynamic_cast<ConsRbData*>(gdata);
83	+	if(rbData ==NULL)
84	+	cerr << "dynamic_cast to ConsRbData Error in Molecule::initialize()" << endl;
85	+	else{
86	+	oldRb = rbData->getData();
87	+	oldRb->calcRefCoords();
88	+	}
89	+	}//end if(gata != NULL)
90	+
91	+	}//end for(int i = 0; i < myRigidBodies.size(); i++)
92
93		myCutoffGroups = theInit.myCutoffGroups;
94		nCutoffGroups = myCutoffGroups.size();
95	+
96	+	myConstraintPairs = theInit.myConstraintPairs;
97
98		}
99

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