SSAGES  0.8.3
Software Suite for Advanced General Ensemble Simulations
Public Member Functions | Public Attributes | Private Attributes | List of all members
SSAGES::COPSSImage Class Reference

Image method. More...

#include <COPSSImage.h>

Inheritance diagram for SSAGES::COPSSImage:
Inheritance graph

Public Member Functions

 COPSSImage (boost::mpi::communicator &comm, unsigned int frequency, double einner, int ion_type_start, std::vector< double > atomTypeRadius)
 Constructor. More...
void force_pol (Snapshot *, size_t, size_t, size_t)
 Image method kernel function, 1st order currently.
void PreSimulation (Snapshot *, const CVList &) override
 Pre-simulation hook.
void PostIntegration (Snapshot *snapshot, const CVList &) override
 Post-integration hook.
void PostSimulation (Snapshot *, const CVList &) override
 Post-simulation hook.
void Serialize (Json::Value &) const override
 Serialize the class. More...
 ~COPSSImage ()
- Public Member Functions inherited from SSAGES::Constraint
 Constraint (unsigned int frequency, boost::mpi::communicator &comm)
 Constructor. More...
virtual ~Constraint ()
- Public Member Functions inherited from SSAGES::EventListener
 EventListener (unsigned int frequency)
 Constructor. More...
unsigned int GetFrequency () const
 Get frequency of event listener. More...
virtual void PreSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
 Method call prior to simulation initiation. More...
virtual void PostIntegration (Snapshot *snapshot, const class CVManager &cvmanager)=0
 Method call post integration. More...
virtual void PostSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
 Method call post simulation. More...
virtual ~EventListener ()

Public Attributes

double e_
 Gauss integration auxiliary parameter e.
double ginv_
 Gauss integration auxiliary parameter g inverse.
double Rxkj
 Auxiliary variable R_kj for image kernel functions (x component).
double Rykj
 Auxiliary variable R_kj for image kernel functions (y component).
double Rzkj
 Auxiliary variable R_kj for image kernel functions (z component).
double Rkj2
 Auxiliary variable R_kj squared.
double rkj
 Auxiliary variable r_kj.
double Rxij
 Auxiliary variable R_ij (x component).
double Ryij
 Auxiliary variable R_ij (y component).
double Rzij
 Auxiliary variable R_ij (z component).
double Rij2
 Auxiliary variable R_ij squared.
double rij
 Auxiliary variable r_ij.
double ukj
 Auxiliary variable u_kj.
double vkj
 Auxiliary variable v_kj.
double wkj
 Auxiliary variable w_kj.
double aux1
 Auxiliary variable.
double aux2
 Yet another auxiliary variable.
double auxv_x_integ
 Auxiliary variable for integration (x component).
double auxv_y_integ
 Auxiliary variable for integration (y component).
double auxv_z_integ
 Auxiliary variable for integration (z component).
double aux3_integ
 Auxiliary variable for integration.
double aux3Sqrt_integ
 Auxiliary variable, square root of integration result.
double auxv_x_delta
 Auxiliary variable, delta (x component).
double auxv_y_delta
 Auxiliary variable, delta (y component).
double auxv_z_delta
 Auxiliary variable, delta (z component).
double aux3_delta
 Auxiliary variable, delta.
double aux3Sqrt_delta
 Auxiliary variable, square root of delta.
double aa
 Auxiliary variable.

Private Attributes

double einner_
 Dielectric constant of polarizable particles.
int ion_type_start_
 Where non polarizable particles start.
double eouter_
 Dielectric constant of outside continuum.
double qqrd2e_
 unit conversion constant.
double xlo = 0.0
 Lower value for x.
double xhi = 1.0
 Upper value for x.
int ngauss = 5
 Number of gaussian integrations.
double xg0_ [5] = {-0.9061798459386640,-0.5384693101056831,0.00000000000000000,0.5384693101056831,0.9061798459386640}
 Magic numbers for x.
double wg0_ [5] = {0.2369268850561891,0.4786286704993665,0.5688888888888889,0.4786286704993665,0.2369268850561891}
 Magic numbers for the weight.
std::vector< double > atomTypeRadius_
 List of radii for all atom types.

Additional Inherited Members

- Static Public Member Functions inherited from SSAGES::Constraint
static ConstraintBuildConstraint (const Json::Value &json, boost::mpi::communicator &comm)
 Build a constraint from a JSON node. More...
static ConstraintBuildConstraint (const Json::Value &json, boost::mpi::communicator &comm, const std::string &path)
 Overloaded function allowing JSON path specification. More...
static void BuildConstraint (const Json::Value &json, ConstraintList &clist, boost::mpi::communicator &comm, const std::string &path)
 Build constraint. More...
- Protected Attributes inherited from SSAGES::Constraint
boost::mpi::communicator comm_
 MPI global communicator.

Detailed Description

Image method.

Image method to include polarization corrections into electrostatic interactions for systems where dielectric objects are embedded in dielectric continuum.

Definition at line 39 of file COPSSImage.h.

Constructor & Destructor Documentation

◆ COPSSImage()

SSAGES::COPSSImage::COPSSImage ( boost::mpi::communicator &  comm,
unsigned int  frequency,
double  einner,
int  ion_type_start,
std::vector< double >  atomTypeRadius 


commMPI global communicator.
frequencyFrequency with which this method is invoked.
einnerInner bound for electrostatics.
ion_type_startThe ion type to start with.
atomTypeRadiusList of atom radii.

Definition at line 81 of file COPSSImage.h.

85  :
86  Constraint(frequency, comm), einner_(einner), ion_type_start_(ion_type_start), eouter_(0), qqrd2e_(1), atomTypeRadius_(atomTypeRadius){}
int ion_type_start_
Where non polarizable particles start.
Definition: COPSSImage.h:46
double eouter_
Dielectric constant of outside continuum.
Definition: COPSSImage.h:49
double einner_
Dielectric constant of polarizable particles.
Definition: COPSSImage.h:43
double qqrd2e_
unit conversion constant.
Definition: COPSSImage.h:52
std::vector< double > atomTypeRadius_
List of radii for all atom types.
Definition: COPSSImage.h:70
Constraint(unsigned int frequency, boost::mpi::communicator &comm)
Definition: Constraint.h:55

Member Function Documentation

◆ Serialize()

void SSAGES::COPSSImage::Serialize ( Json::Value &  ) const

Serialize the class.

Serialization not yet implemented.

Definition at line 188 of file COPSSImage.h.

188 {};

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