#include <csg_reupdate.h>

Inheritance diagram for CsgREupdateWorker:

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Collaboration diagram for CsgREupdateWorker:

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Public Types
using	PotentialContainer = std::vector< PotentialInfo * >

Public Member Functions
	~CsgREupdateWorker () override=default

void	EvalConfiguration (Topology conf, Topology conf_atom) override
	overload with the actual computation

void	EvalBonded (Topology conf, PotentialInfo potinfo)

void	EvalNonbonded (Topology conf, PotentialInfo potinfo)

Public Member Functions inherited from votca::csg::CsgApplication::Worker
	Worker ()=default

virtual void	EvalConfiguration (Topology top, Topology top_ref=nullptr)=0
	overload with the actual computation

Index	getId ()
	returns worker id

Public Member Functions inherited from votca::tools::Thread
	Thread ()

virtual	~Thread ()

void	Start ()
	Starts and runs a thread.

void	WaitDone ()
	WaitDone() will not exit until thread ends computation.

bool	IsFinished () const
	Checks to see if the thread is done.

Public Attributes
Property	options_

std::vector< Property * >	nonbonded_

PotentialContainer	potentials_

votca::Index	nlamda_

Eigen::VectorXd	lamda_

Eigen::MatrixXd	HS_

Eigen::VectorXd	DS_

Eigen::VectorXd	dUFrame_

double	UavgCG_

double	beta_

votca::Index	nframes_

Additional Inherited Members
Protected Member Functions inherited from votca::csg::CsgApplication::Worker
void	Run (void) override
	Run() executes the actual code.

void	setApplication (CsgApplication *app)

void	setId (Index id)

virtual void	Run (void)=0
	Run() executes the actual code.

Protected Attributes inherited from votca::csg::CsgApplication::Worker
CsgApplication *	app_ = nullptr

Topology	top_

Topology	top_cg_

std::unique_ptr< TopologyMap >	map_

Index	id_ = -1

Detailed Description

Definition at line 135 of file csg_reupdate.h.

Member Typedef Documentation

◆ PotentialContainer

using CsgREupdateWorker::PotentialContainer = std::vector<PotentialInfo *>

Definition at line 142 of file csg_reupdate.h.

Constructor & Destructor Documentation

◆ ~CsgREupdateWorker()

CsgREupdateWorker::~CsgREupdateWorker ( )

overridedefault

Member Function Documentation

◆ EvalBonded()

void CsgREupdateWorker::EvalBonded	(	Topology *	conf,
		PotentialInfo *	potinfo
	)

Definition at line 640 of file csg_reupdate.cc.

◆ EvalConfiguration()

void CsgREupdateWorker::EvalConfiguration	(	Topology *	top,
		Topology *	top_ref
	)

overridevirtual

overload with the actual computation

Implements votca::csg::CsgApplication::Worker.

Definition at line 515 of file csg_reupdate.cc.

◆ EvalNonbonded()

void CsgREupdateWorker::EvalNonbonded	(	Topology *	conf,
		PotentialInfo *	potinfo
	)

Definition at line 548 of file csg_reupdate.cc.

Member Data Documentation

◆ beta_

double CsgREupdateWorker::beta_

Definition at line 152 of file csg_reupdate.h.

◆ DS_

Eigen::VectorXd CsgREupdateWorker::DS_

Definition at line 148 of file csg_reupdate.h.

◆ dUFrame_

Eigen::VectorXd CsgREupdateWorker::dUFrame_

Definition at line 149 of file csg_reupdate.h.

◆ HS_

Eigen::MatrixXd CsgREupdateWorker::HS_

Definition at line 147 of file csg_reupdate.h.

◆ lamda_

Eigen::VectorXd CsgREupdateWorker::lamda_

Definition at line 146 of file csg_reupdate.h.

◆ nframes_

votca::Index CsgREupdateWorker::nframes_

Definition at line 153 of file csg_reupdate.h.

◆ nlamda_

votca::Index CsgREupdateWorker::nlamda_

Definition at line 145 of file csg_reupdate.h.

◆ nonbonded_

std::vector<Property *> CsgREupdateWorker::nonbonded_

Definition at line 140 of file csg_reupdate.h.

◆ options_

Property CsgREupdateWorker::options_

Definition at line 139 of file csg_reupdate.h.

◆ potentials_

PotentialContainer CsgREupdateWorker::potentials_

Definition at line 143 of file csg_reupdate.h.

◆ UavgCG_

double CsgREupdateWorker::UavgCG_

Definition at line 151 of file csg_reupdate.h.

The documentation for this class was generated from the following files:

csg/src/tools/csg_reupdate.h
csg/src/tools/csg_reupdate.cc

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members