Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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SpecialCaseHandler.h
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1 
8 #ifndef PDBPREPARATION_SPECIALCASEHANDLER_H
9 #define PDBPREPARATION_SPECIALCASEHANDLER_H
10 
11 #include <memory>
12 #include <vector>
13 
14 namespace Scine {
15 namespace Core {
16 struct Log;
17 }
18 
19 namespace Utils {
20 class Settings;
21 enum class ElementType : unsigned;
22 } // namespace Utils
23 
24 namespace StructurePreparation {
25 struct StructurePreparationData;
26 
27 namespace SpecialCaseHandler {
28 
29 bool isProteinAtom(const StructurePreparationData& data, int index);
38 bool isNegative(const StructurePreparationData& data, int index, std::vector<int>& listOfNegatives);
47 bool isPositive(const StructurePreparationData& data, int index, std::vector<int>& listOfPositives);
52 bool isCTerminus(const StructurePreparationData& data, int index);
56 bool isCarboxylateC(const StructurePreparationData& data, int index);
57 
58 } // namespace SpecialCaseHandler
59 } // namespace StructurePreparation
60 } // namespace Scine
61 
62 #endif // PDBPREPARATION_SPECIALCASEHANDLER_H