#include <OpenMM_structs.h>

Public Member Functions
	MyOpenMMData ()

	~MyOpenMMData ()

Public Attributes
OpenMM::System *	system

OpenMM::Integrator *	integrator

OpenMM::VerletIntegrator *	VerletIntegrator

OpenMM::BrownianIntegrator *	BrownianIntegrator

OpenMM::LangevinIntegrator *	LangevinIntegrator

OpenMM::CustomIntegrator *	CustomIntegrator

OpenMM::CustomIntegrator *	LangevinMinimisation

OpenMM::Context *	context

OpenMM::Context *	minimisationContext

OpenMM::HarmonicBondForce *	harmonic

OpenMM::HarmonicBondForce *	calcforce

std::vector< OpenMM::CustomBondForce * >	x4harmonic

std::vector< OpenMM::CustomCompoundBondForce * >	Dihedral

std::vector< OpenMM::CustomAngleForce * >	Angle

std::vector< OpenMM::CustomNonbondedForce * >	LJ

std::vector< OpenMM::CustomNonbondedForce * >	EV

std::vector< OpenMM::CustomNonbondedForce * >	WCA

std::vector< OpenMM::CustomNonbondedForce * >	WCAFC

Detailed Description

INTERFACE TO OpenMM

These four functions and an opaque structure are used to interface our main program with OpenMM without the main program having any direct interaction /Users/sajjad/virtual cell/Membrane_OBJ/source/neighbour_pool_constructor.cpp * with the OpenMM API. This is a clean approach for interfacing with any MD code, although the details of the interface routines will differ. This is still just "locally written" code and is not required by OpenMM.

This is our opaque "handle" class containing all the OpenMM objects that must persist from call to call during a simulation. The main program gets a pointer to one of these but sees it as essentially a void* since it doesn't know the definition of this class.

Constructor & Destructor Documentation

◆ MyOpenMMData()

MyOpenMMData::MyOpenMMData ( )

inline

◆ ~MyOpenMMData()

MyOpenMMData::~MyOpenMMData ( )

inline

Member Data Documentation

◆ Angle

std::vector<OpenMM::CustomAngleForce*> MyOpenMMData::Angle

◆ BrownianIntegrator

OpenMM::BrownianIntegrator* MyOpenMMData::BrownianIntegrator

◆ calcforce

OpenMM::HarmonicBondForce* MyOpenMMData::calcforce

◆ context

OpenMM::Context* MyOpenMMData::context

◆ CustomIntegrator

OpenMM::CustomIntegrator* MyOpenMMData::CustomIntegrator

◆ Dihedral

std::vector<OpenMM::CustomCompoundBondForce*> MyOpenMMData::Dihedral

◆ EV

std::vector<OpenMM::CustomNonbondedForce*> MyOpenMMData::EV

◆ harmonic

OpenMM::HarmonicBondForce* MyOpenMMData::harmonic

◆ integrator

OpenMM::Integrator* MyOpenMMData::integrator

◆ LangevinIntegrator

OpenMM::LangevinIntegrator* MyOpenMMData::LangevinIntegrator

◆ LangevinMinimisation

OpenMM::CustomIntegrator* MyOpenMMData::LangevinMinimisation

◆ LJ

std::vector<OpenMM::CustomNonbondedForce*> MyOpenMMData::LJ

◆ minimisationContext

OpenMM::Context* MyOpenMMData::minimisationContext

◆ system

OpenMM::System* MyOpenMMData::system

◆ VerletIntegrator

OpenMM::VerletIntegrator* MyOpenMMData::VerletIntegrator

◆ WCA

std::vector<OpenMM::CustomNonbondedForce*> MyOpenMMData::WCA

◆ WCAFC

std::vector<OpenMM::CustomNonbondedForce*> MyOpenMMData::WCAFC

◆ x4harmonic

std::vector<OpenMM::CustomBondForce*> MyOpenMMData::x4harmonic

The documentation for this struct was generated from the following file:

/Users/ali/Documents/Dr Ejtehadi/Programming/Latest Tiam/Ali/Membrane_OBJ/include/OpenMM_structs.h

Public Member Functions

Public Attributes