Exemple #1
0
void TrialMol::SetBasis(const uint p1, const uint p2)
{
   using namespace geom;
   //W is unit vec of p1->p2
   XYZ wVec = axes->MinImage(tCoords.Difference(p2, p1), box);
   wVec.Normalize();
   XYZ uVec;
   //check to make sure our W isn't in line with the standard X Axis
   if (wVec.x < 0.8) {
      //V will be W x the standard X unit vec
      uVec = XYZ(1.0, 0.0, 0.0);
   }
   else {
      //V will be W x the standard Y unit vec
      uVec = XYZ(0.0, 1.0, 0.0);
   }
   XYZ vVec = Cross(wVec, uVec);
   vVec.Normalize();
   //U is unit vec perpendicular to both V and W
   uVec = Cross(vVec, wVec);
   growthToWorld.BasisRotation(uVec, vVec, wVec);
   worldToGrowth = growthToWorld.Inverse();
   basisPoint = tCoords.Get(p1);

}
Exemple #2
0
void TrialMol::SetBasis(const uint p1, const uint p2, const uint p3)
{
   using namespace geom;
   //W is unit vec of p1->p2
   XYZ wVec = axes->MinImage(tCoords.Difference(p2, p1), box);
   wVec.Normalize();
   //U will be unit projection of p2->p3 onto plane normal to W
   XYZ uVec = axes->MinImage(tCoords.Difference(p3, p2), box);
   //V is unit vec perpendicular to both W and U 
   XYZ vVec = Cross(wVec, uVec);
   vVec.Normalize();
   //Finish X'
   uVec = Cross(vVec, wVec);

   growthToWorld.BasisRotation(uVec, vVec, wVec);
   worldToGrowth = growthToWorld.Inverse();
   basisPoint = tCoords.Get(p1);
}