Changeset 9bb6e3

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

Location:

src/Potentials

Files:

• PartialNucleiChargeFitter.cpp (modified) (5 diffs)
• PartialNucleiChargeFitter.hpp (modified) (2 diffs)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -309 +309 @@
 VectorContent PartialNucleiChargeFitter::calculateResiduum()
 {
-  // need to reconstruct matrix as it was overwritten by SVD
-  if (PotentialFromCharges == NULL)
-    constructMatrix();
+  constructMatrix();
 
   // calculate residual vector
@@ -319 +317 @@
 }
 
-double PartialNucleiChargeFitter::operator()()
+void PartialNucleiChargeFitter::prepareCharges(const size_t _size)
 {
   // prepare PartialCharges
@@ -326 +324 @@
     PartialCharges = NULL;
   }
-  PartialCharges = new VectorContent(positions.size());
+  PartialCharges = new VectorContent(_size);
+}
+
+double PartialNucleiChargeFitter::operator()()
+{
+  prepareCharges(positions.size());
 
   // set up over-determined system's problem matrix A for Ax=b
@@ -341 +344 @@
   LOG(2, "DEBUG: Norm of right-hand side is " << SampledPotential.Norm());
 
-  // calculate residuum (force matrix reconstruction)
-  delete PotentialFromCharges;
+  // calculate residuum (forces matrix reconstruction)
   VectorContent residuum = calculateResiduum();
 
@@ -379 +381 @@
 
   return residuum.Norm();
+}
+
+bool PartialNucleiChargeFitter::setCharges(const charges_t &_charges)
+{
+  // check sizes
+  if (positions.size() != _charges.size()) {
+    return false;
+  }
+  // (re-)allocate memory
+  prepareCharges(positions.size());
+  // and place charges in vector
+  for(size_t i=0;i<_charges.size();++i)
+    (*PartialCharges)[i] = _charges[i];
+
+  return true;
 }
 

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