105 lines
2.3 KiB
C++
105 lines
2.3 KiB
C++
#pragma once
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#include "PyMOLGlobals.h"
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struct DistSet;
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namespace pymol
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{
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enum InteractionDir {
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cInteractionNone,
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cInteractionBoth,
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cInteractionForward,
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};
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/**
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* Halogen bond criteria
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*/
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class HalogenBondCriteria
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{
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public:
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// Cutoff distance
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float m_distance = 3.5f;
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// halogen as a donor minimum donor angle
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float m_as_donor_min_donor_angle = 140.0f;
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// halogen as a donor minimum acceptor angle
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float m_as_donor_min_acceptor_angle = 90.0f;
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// halogen as an acceptor minimum donor angle
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float m_as_acceptor_min_donor_angle = 120.0f;
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// halogen as an acceptor minimum acceptor angle
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float m_as_acceptor_min_acceptor_angle = 90.0f;
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// halogen as an acceptor maximum acceptor angle
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float m_as_acceptor_max_acceptor_angle = 170.0f;
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public:
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/**
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* Construct a new Halogen Bond Criteria object
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* and initialize it's member variables
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*/
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HalogenBondCriteria(PyMOLGlobals* G);
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};
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/**
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* Salt Bridge criteria
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*/
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class SaltBridgeCriteria
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{
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public:
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// Cutoff distance
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float m_distance = 5.0f;
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public:
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/**
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* Construct a new Salt Bridge Criteria object and initialize it's member variables
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*/
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SaltBridgeCriteria(PyMOLGlobals* G);
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};
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DistSet* FindPiInteractions(PyMOLGlobals* G,
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DistSet* ds, //
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int sele1, int state1, //
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int sele2, int state2, //
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bool pipi = true, //
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InteractionDir picat = cInteractionBoth);
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/**
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* Find Halogen bond interactions
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*
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* @param ds - DistSet
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* @param sele1 - selections index
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* @param state1 - state index
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* @param sele2 - selection index
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* @param state2 - state index
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* @param cutoff - cutoff distance
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* @param result - result average distance
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*
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* @return DistSet - distance set
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*/
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DistSet* FindHalogenBondInteractions(PyMOLGlobals* G, DistSet* ds, int sele1,
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int state1, int sele2, int state2, float cutoff, float* result);
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/**
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* Find Salt-bridge interactions
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*
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* @param ds - DistSet
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* @param sele1 - selections index
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* @param state1 - state index
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* @param sele2 - selection index
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* @param state2 - state index
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* @param cutoff - cutoff distance
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* @param result - result average distance
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*
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* @return DistSet - distance set
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*/
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DistSet* FindSaltBridgeInteractions(PyMOLGlobals* G, DistSet* ds, int sele1,
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int state1, int sele2, int state2, float cutoff, float* result);
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}
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