Changeset 9bb6e3 for src/Potentials/PartialNucleiChargeFitter.hpp

Timestamp:

Oct 10, 2016, 1:14:41 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPartialCharges

Children:

9c02a8

Parents:

489b9c

Message:

tempcommit: Merge with fdc56798f

File:

• src/Potentials/PartialNucleiChargeFitter.hpp (modified) (2 diffs)

src/Potentials/PartialNucleiChargeFitter.hpp

@@ -114 +114 @@
     *
     * \param _charges solution vector x as type charges_t
+    * \return false - if charges does not match in size with internal positions
     */
-   void setCharges(const charges_t &_charges) const;
+   bool setCharges(const charges_t &_charges);
 
    /** Calculates the residuum for the currently set charges.
@@ -148 +149 @@
        const Vector &grid_position) const;
 
+   /** Helper function to allocate memory for charges.
+    *
+    * \param _size size to allocate
+    */
+   void prepareCharges(const size_t _size);
+
 private:
    //!> grid dimensions per axis for internal use