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