Changeset 6fb785 for molecuilder/src/molecules.hpp

Timestamp:

Jul 10, 2009, 12:48:05 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

22f587

Parents:

a8c8ba

Message:

molecule::CenterInBox puts atoms now periodically into the given box, new function molecule::TranslatePeriodically, BUGFIX: molecule::ReturnFullMatrixforSymmetrical()

• molecule::CenterInBox() has no more a vector as a parameter, but instead enforces the periodicity of the simulation box, i.e. all atoms out of bounds are put back in with wrap-around at boundaries. Call of function was changed in everywhere.
• in ParseCommandLineParameters() a SetBoxDimension was missing in certain Center...() commands.
• new function molecule::TranslatePeriodically translates all atoms of a molecule while adhering to the periodicity of the domain
• new function vector::InverseMatrix() returns the hard-encoded inverse of 3x3 real matrix
• BUGFIX: molecule::ReturnFullMatrixforSymmetrical()'s assignment from 6-doubles to 9-doubles was all wrong (symmetric to full 3x3 matrix)

File:

• molecuilder/src/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -252 +252 @@
         void CountElements();
         void CalculateOrbitals(class config &configuration);
-        bool CenterInBox(ofstream *out, Vector *BoxLengths);
+        bool CenterInBox(ofstream *out);
         void CenterEdge(ofstream *out, Vector *max);
         void CenterOrigin(ofstream *out, Vector *max);
         void CenterGravity(ofstream *out, Vector *max);
         void Translate(const Vector *x);
+        void TranslatePeriodically(const Vector *trans);
         void Mirror(const Vector *x);
         void Align(Vector *n);