Changeset dfd0f7 for src/Potentials/PartialNucleiChargeFitter.cpp

Timestamp:

Oct 9, 2016, 9:18:50 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

b6f776

Parents:

da32f4

Message:

DROPME: Added verbosity to PartialNucleiChargeFitter.

File:

• src/Potentials/PartialNucleiChargeFitter.cpp (modified) (1 diff)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -97 +97 @@
   ASSERT( calculated_size == grid.sampled_grid.size(),
       "PartialNucleiChargeFitter::PartialNucleiChargeFitter() - grid does not match size indicated by its window.");
+
+  double minimum = std::numeric_limits<double>::max();
+  double maximum = std::numeric_limits<double>::min();
+  double average = 0.;
+  for (SamplingGrid::sampledvalues_t::const_iterator iter = grid.sampled_grid.begin();
+      iter != grid.sampled_grid.end(); ++iter) {
+    minimum = std::min(minimum, *iter);
+    maximum = std::max(maximum, *iter);
+    average += *iter;
+  }
+  LOG(2, "DEBUG: Max over grid is " << maximum
+      << ", minimum is " << minimum
+      << ", and average is " << average/(double)grid.sampled_grid.size());
 
   const double potential_sum = std::accumulate(grid.sampled_grid.begin(), grid.sampled_grid.end(), 0.);