Changeset 38bcbe for src/Bond/StretchBond.cpp

Timestamp:

Apr 23, 2021, 8:43:27 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ea30e6

Parents:

4de4f6

git-author:

Frederik Heber <frederik.heber@…> (10/04/20 21:45:25)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:43:27)

Message:

StretchBondAction will used tabled distances when given distance is less or equal zero.

File:

• src/Bond/StretchBond.cpp (modified) (2 diffs)

src/Bond/StretchBond.cpp

@@ -51 +51 @@
 #include "Descriptors/AtomIdDescriptor.hpp"
 #include "Descriptors/MoleculeIdDescriptor.hpp"
+#include "Element/element.hpp"
+#include "Graph/BondGraph.hpp"
 #include "Graph/BoostGraphCreator.hpp"
 #include "Graph/BreadthFirstSearchGatherer.hpp"
@@ -93 +95 @@
 }
 
-bool StretchBondUtil::operator()(const double newdistance)
+bool StretchBondUtil::operator()(double newdistance)
 {
+  if (newdistance <= 0.) {
+    // get typical distance from table
+    BondGraph *&BG = World::getInstance().getBondGraph();
+    newdistance = BG->GetBondLength(
+        atoms[0]->getElementNo(),
+        atoms[1]->getElementNo());
+    LOG(1, "INFO: Using typical bond distance of " << newdistance
+        << " between " << atoms[0]->getElement().getSymbol() << " and "
+        << atoms[1]->getElement().getSymbol() << ".");
+  }
+
   const Vector NormalVector = (atoms[0]->getPosition() - atoms[1]->getPosition())* (1./olddistance);
   const double shift = 0.5*(newdistance - olddistance);