Changes in molecuilder/src/molecules.hpp [da84d6:ef5521]

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"
@@ -84 +83 @@
 
 
+// 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