Changes in src/Graph/BondGraph.hpp [0763ce:42ffb5]
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src/Graph/BondGraph.hpp
r0763ce r42ffb5 359 359 } 360 360 361 /** Checks whether the bond degree for each atom on the set matches with its valency.362 *363 * @param Set Range with atoms364 * @return true - bond degrees match valency, false - bond degree correction is needed365 */366 template <class container_type,367 class iterator_type,368 class const_iterator_type>369 bool checkBondDegree(370 AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const371 {372 std::set<atom *> allatoms;373 for(iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner)374 allatoms.insert(*AtomRunner);375 return checkBondDegree(allatoms);376 }377 378 361 /** correct bond degree by comparing valence and bond degree. 379 362 * correct Bond degree of each bond by checking both bond partners for a mismatch between valence and current sum of bond degrees, … … 489 472 } 490 473 491 bool checkBondDegree(const std::set<atom *> &allatoms) const;492 493 474 /** Calculates the bond degree for each atom on the set. 494 475 *
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