Changeset d618b5 for molecuilder/src/molecules.hpp

Timestamp:

Apr 8, 2009, 11:27:50 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

37a050

Parents:

8b05c6

Message:

Lots of bugfixes, some name changes and new functions

BUGFIX:

• molecule::molecule did not initialise IndexNr and ActiveFlag
• molecule::SetNameFromFilename() was missing terminal \0 at end of constructed name
• molecule::CenterInBox() translates and zeros Center
• molecule::CenterEdge() also zeros Center
• molecule::CenterOrigin(): dropped parameter *center as molecule::Center is now used, translated and center then set to zero

Changes:

• molecule::CenterGravity() now is called CenterPeriodic() and just calls DeterminePeriodicCenter with molecule::Center as parameter
• molecule::DetermineCenter() variable is now called center to stop confusion with molecule::Center
• molecule::PrincipalAxisSystem() uses CenterAtVector with DetermineCenterOfGravity()
• molecule::IsEqualToWithinThreshold() now uses molecule::DeterminePeriodicCenter() due to name change
• molecule:SetNameFromFilename() now expects constant *filename

New:

• molecule:CenterAtVector() adds given vector to molecule::Center

File:

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

molecuilder/src/molecules.hpp

@@ -251 +251 @@
         bool CenterInBox(ofstream *out, Vector *BoxLengths);
         void CenterEdge(ofstream *out, Vector *max);
-        void CenterOrigin(ofstream *out, Vector *max);
-        void CenterGravity(ofstream *out, Vector *max);
+        void CenterOrigin(ofstream *out);
+        void CenterPeriodic(ofstream *out);
+        void CenterAtVector(ofstream *out, Vector *newcenter);
         void Translate(const Vector *x);
         void Mirror(const Vector *x);
         void Align(Vector *n);
         void Scale(double **factor);
-        void DetermineCenter(Vector &center);
+        void DeterminePeriodicCenter(Vector &center);
         Vector * DetermineCenterOfGravity(ofstream *out);
         Vector * DetermineCenterOfAll(ofstream *out);
-        void SetNameFromFilename(char *filename);
+        void SetNameFromFilename(const char *filename);
         void SetBoxDimension(Vector *dim);
         double * ReturnFullMatrixforSymmetric(double *cell_size);