Changeset da84d6 for molecuilder/src/molecules.hpp

Timestamp:

Aug 18, 2009, 8:48:06 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

66ce7a

Parents:

3de1d2

git-author:

Frederik Heber <heber@…> (08/18/09 08:38:46)

git-committer:

Frederik Heber <heber@…> (08/18/09 08:48:06)

Message:

Incorporation of Unit test on class Vector.

• new file leastsquaremin.[ch]pp has least square minimisation which is otherwise unclean between classes molecules and Vector

Unit test (later tests rely on good results of earlier ones)

• incorporation of cppunit into configure.ac and Makefile.am of molecuilder/src
• UnityTest: test IsZero and IsOne
• SimpleAlgebraTest: tests algebra
• OperatorAlgebraTest: tests algebra with operator implementations
• EuclidianTest: tests norms and distances

changes to class Vector:

• Vector::IsNull() -> IsZero()
• new function Vector::IsOne() similar to IsZero()
• BUGFIX: Vector::IsNULL() (thx to unit test :)

• Tesselation::getAngle() changed due to above rename

File:

• molecuilder/src/molecules.hpp (modified) (2 diffs)

molecuilder/src/molecules.hpp

@@ -28 +28 @@
 #include "bond.hpp"
 #include "element.hpp"
+#include "leastsquaremin.hpp"
 #include "linkedcell.hpp"
 #include "parser.hpp"
@@ -83 +84 @@
 
 
-// some algebraic matrix stuff
-#define RDET3(a) ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3])  //!< hard-coded determinant of a 3x3 matrix
-#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2))                      //!< hard-coded determinant of a 2x2 matrix
-
-
-/** Parameter structure for least square minimsation.
- */
-struct LSQ_params {
-  Vector **vectors;
-  int num;
-};
-
-double LSQ(const gsl_vector * x, void * params);
-
-/** Parameter structure for least square minimsation.
- */
-struct lsq_params {
-  gsl_vector *x;
-  const molecule *mol;
-  element *type;
-};
 
 #define MaxThermostats 6      //!< maximum number of thermostat entries in Ions#ThermostatNames and Ions#ThermostatImplemented