--- trunk/OOPSE-1.0/utils/sysbuilder/MoLocator.hpp 2004/07/29 03:31:50 1432 +++ trunk/OOPSE-1.0/utils/sysbuilder/MoLocator.hpp 2004/07/29 18:16:16 1435 @@ -10,6 +10,9 @@ class MoLocator{ #include "ForceFields.hpp" using namespace std; +//convert lattice vector to rotation matrix +void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]); + class MoLocator{ public: @@ -21,7 +24,7 @@ class MoLocator{ (private) private: void calcRefCoords( void ); - + MoleculeStamp* myStamp; ForceFields* myFF;