IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Results Class Reference

Class designed to store all results that can be used as output by the program. More...

#include <Results.h>

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Public Member Functions

 Results (int nbAtomParam, int nbStepsParam)
 Basic constructor.
 
 ~Results ()
 Destructor.
 
int getNbAtom ()
 Returns the number of atom.
 
void updateCubePauli (int index, double &self)
 Function used to store self descriptor for current grid node.
 
void updateCube (int index, LocalData &data, double &rho, double &lambda)
 Function used to update the cube values using index and the vectors' norms.
 
void updateCubeFC (int index, LocalData &data)
 Function used to update the cube values with basis change using index and the vectors' norms.
 
void updateAtom (int i, LocalData &data)
 Function used to update the atom values using index and the vectors' norms.
 
void update (int index, double rho, double value=0.0)
 Function used to update the values using a given value.
 
void sum ()
 Function used to threads values together.
 
void intermolecular (bool check, int pos)
 Function used to threads values together.
 
double get (int index, int type)
 Gets the indicated value and given index.
 
double * get (int type)
 Gets the indicated value.
 
bool * getShouldPrint ()
 Gets the indicated values of intermolecular checking.
 
double getsumdgInter ()
 returns the sumdgInter grid integration property
 
double getscoreInterac ()
 returns the scoreInterac grid integration property
 
void setsumdgInter (double *newvalue)
 Set the sumdgInter grid integration property.
 
void setscoreInterac (double newvalue)
 Set the scoreInterac grid integration property.
 

Static Public Attributes

static const int DGSIE =16
 TO DOCUMENT.
 
static const int DKSIE =17
 TO DOCUMENT.
 

Private Attributes

int nbAtom
 Number of atom focused.
 
int fullSize
 Full number of iteration in the main loop.
 
double * cubedeltaGIntra
 Promolecular cube to store deltag INTRA.
 
double * cubedeltaGInter
 Promolecular cube to store deltag INTER.
 
double * cubedeltaGIntraFC
 Promolecular cube to store deltag INTRA with basis change.
 
double * cubedeltaGInterFC
 Promolecular cube to store deltag INTER with basis change.
 
double * cubeRho
 TO DOCUMENT.
 
double * cubeRDG
 TO DOCUMENT.
 
bool * intermolecularCheck
 TO DOCUMENT.
 
double sumdgInter
 result of the dgInter integration over the grid
 
double scoreInterac
 result of the dgInter*rho^4/3, integration over the grid
 
double ** sumDeltaGInterAtom
 TO DOCUMENT.
 
unsigned int nbThreads
 The number of threads for the current run.
 

Detailed Description

Class designed to store all results that can be used as output by the program.

Constructor & Destructor Documentation

◆ Results()

Results::Results ( int nbAtomParam,
int nbStepsParam )

Basic constructor.

Parameters
nbAtomParamThe number of focused atom.
nbStepsParamthe number of steps for the grid crossing in each axis

Member Function Documentation

◆ get() [1/2]

double Results::get ( int index,
int type )

Gets the indicated value and given index.

Parameters
indexindex of the value
typethe type of value
Returns
the current type of value
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◆ get() [2/2]

double * Results::get ( int type)

Gets the indicated value.

Parameters
type: the type of value
Returns
the current type of value

◆ getNbAtom()

int Results::getNbAtom ( )

Returns the number of atom.

Returns
the number of atom

◆ getscoreInterac()

double Results::getscoreInterac ( )

returns the scoreInterac grid integration property

Returns
scoreInterac

◆ getShouldPrint()

bool * Results::getShouldPrint ( )

Gets the indicated values of intermolecular checking.

Returns
the current the values array
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◆ getsumdgInter()

double Results::getsumdgInter ( )

returns the sumdgInter grid integration property

Returns
sumdgInter

◆ setsumdgInter()

void Results::setsumdgInter ( double * newvalue)

Set the sumdgInter grid integration property.

Parameters
newvalueThe new value

◆ update()

void Results::update ( int index,
double rho,
double value = 0.0 )

Function used to update the values using a given value.

Parameters
indexindex value
rhothe previously calculated value of rho
valuevalue

◆ updateAtom()

void Results::updateAtom ( int i,
LocalData & data )

Function used to update the atom values using index and the vectors' norms.

Parameters
iAtom index value
datathe previously calculated norms (cf Gradient)
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◆ updateCube()

void Results::updateCube ( int index,
LocalData & data,
double & rho,
double & lambda )

Function used to update the cube values using index and the vectors' norms.

Parameters
indexgrid index value
datathe Gradients
rhothe previously calculated value of rho
lambdasecond lambda value
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◆ updateCubeFC()

void Results::updateCubeFC ( int index,
LocalData & data )

Function used to update the cube values with basis change using index and the vectors' norms.

Parameters
index= input = position of current point in the grid represented as a one dimension array
data= input = an object containing results like grad, gradIGM, ... but not rho
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◆ updateCubePauli()

void Results::updateCubePauli ( int index,
double & self )

Function used to store self descriptor for current grid node.

Parameters
indexgrid index value
input--> the self promolecular descriptor

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