Changeset e6a2ef

Timestamp:

Mar 24, 2017, 10:12:23 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError

Children:

fa2c89

Parents:

a3d08c

git-author:

Frederik Heber <heber@…> (10/10/16 12:34:32)

git-committer:

Frederik Heber <heber@…> (03/24/17 10:12:23)

Message:

Extracted PartialNucleiChargeFitter::calculateResiduum().

Location:

src/Potentials

Files:

• PartialNucleiChargeFitter.cpp (modified) (4 diffs)
• PartialNucleiChargeFitter.hpp (modified) (2 diffs)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -305 +305 @@
 }
 
-double PartialNucleiChargeFitter::operator()()
+VectorContent PartialNucleiChargeFitter::calculateResiduum()
+{
+  constructMatrix();
+
+  // calculate residual vector
+  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+
+  return residuum;
+}
+
+void PartialNucleiChargeFitter::prepareCharges(const size_t _size)
 {
   // prepare PartialCharges
@@ -312 +322 @@
     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
@@ -327 +342 @@
   LOG(2, "DEBUG: Norm of right-hand side is " << SampledPotential.Norm());
 
-  // need to reconstruct matrix as it was overwritten by SVD
-  constructMatrix();
-
-  // calculate residual vector
-  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+  // calculate residuum (forces matrix reconstruction)
+  VectorContent residuum = calculateResiduum();
 
 #ifndef NDEBUG
@@ -367 +379 @@
 
   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

@@ -105 +105 @@
    charges_t getSolutionAsCharges_t() const;
 
+   /** Helper function to construct the discretized Coulomb operator for the
+    * nuclei charges.
+    *
+    */
    void writeMatrix();
+
+   /** Setter for solution as charges_t
+    *
+    * \param _charges solution vector x as type charges_t
+    * \return false - if charges does not match in size with internal positions
+    */
+   bool setCharges(const charges_t &_charges);
+
+   /** Calculates the residuum for the currently set charges.
+    *
+    * \return residual for every charge
+    */
+   VectorContent calculateResiduum();
 
 private:
@@ -132 +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