Changeset 6fb785 for molecuilder/src/vector.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/vector.hpp (modified) (1 diff)

molecuilder/src/vector.hpp

@@ -40 +40 @@
         void Scale(double factor);
         void MatrixMultiplication(double *M);
+        double * InverseMatrix(double *A);
         void InverseMatrixMultiplication(double *M);
         void KeepPeriodic(ofstream *out, double *matrix);