--- trunk/OOPSE/libmdtools/Molecule.cpp 2004/04/13 16:25:13 1103 +++ trunk/OOPSE/libmdtools/Molecule.cpp 2004/04/13 16:26:03 1104 @@ -12,12 +12,9 @@ Molecule::Molecule( void ){ myBonds = NULL; myBends = NULL; myTorsions = NULL; - myRigidBodies = NULL; } - - Molecule::~Molecule( void ){ int i; @@ -41,12 +38,6 @@ Molecule::~Molecule( void ){ delete[] myTorsions; } - if( myRigidBodies != NULL ){ - for(i=0; iupdateAtoms(); } @@ -147,10 +140,8 @@ void Molecule::moveCOM(double delta[3]){ } } - for(i=0; igetPos( aPos ); for (j=0; j< 3; j++) @@ -158,15 +149,12 @@ void Molecule::moveCOM(double delta[3]){ myRigidBodies[i]->setPos( aPos ); } - } } void Molecule::atoms2rigidBodies( void ) { int i; - for (i = 0; i < nRigidBodies; i++) { - if (myRigidBodies[i] != NULL) { - myRigidBodies[i]->calcForcesAndTorques(); - } + for (i = 0; i < myRigidBodies.size(); i++) { + myRigidBodies[i]->calcForcesAndTorques(); } }