Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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#include "SpecialCaseHandler.h"
#include "StructurePreparationData.h"
#include <Utils/Geometry/ElementInfo.h>
Functions | |
bool | Scine::StructurePreparation::SpecialCaseHandler::isProteinAtom (const StructurePreparationData &data, int index) |
bool | Scine::StructurePreparation::SpecialCaseHandler::isNegative (const StructurePreparationData &data, int index, std::vector< int > &listOfNegatives) |
Evaluates whether an atom with given index bears a negative charge. More... | |
bool | Scine::StructurePreparation::SpecialCaseHandler::isPositive (const StructurePreparationData &data, int index, std::vector< int > &listOfPositives) |
Evaluates whether an atom with given index bears a positive charge. More... | |
bool | Scine::StructurePreparation::SpecialCaseHandler::isCarboxylateC (const StructurePreparationData &data, int index) |
Evaluates if the carbon atom with given index is a Carboxylate-C. | |
bool | Scine::StructurePreparation::SpecialCaseHandler::isCTerminus (const StructurePreparationData &data, int index) |
Evaluates if the carbon atom with given index is a C-Terminus. More... | |