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

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Public Member Functions | Private Attributes
LocalData Class Reference

Class designed to store Gradient related values and provide some utilities concerning those. More...

`#include <LocalData.h>`

Collaboration diagram for LocalData:

## Public Member Functions
| LocalData (int nbAtomInMolAParam, int nbAtomParam)
| Constructor.
| ~LocalData ()
| Destructor that frees space for the atom's contribution.
void | init ()
| Function used to initialize values to 0.
void | reinit ()
| Function used to reinitialize values to 0.
void | updateGrad (int i, axis_t partialGrad)
| Function used to update the values using index and partial gradients passed as arguments.
void | updateIGMInter ()
| Updates the IGM inter.
void | updateIGMAbsOut (int atomIndex)
| Updates the IGM with the absolute value of the interaction of molecule A and the atom alone summed up.
void | updateIGMAbsIn (int atomIndex)
| Updates the IGM with the sum of the absolute value of the molecule A and the absolute value of the atom.
double | getNormGrad ()
| GEts the vector's norm for gradient.
void | processNormGrad ()
| Process the vector's norm for gradient.
double | getNormGradIGM ()
| Gets the vector's norm for gradient IGM.
void | processNormGradIGM ()
| Process the vector's norm for gradient IGM.
double | getNormGradIGMInter ()
| Gets the vector's norm for gradient inter.
void | processNormGradIGMInter ()
| Process the vector's norm for gradient inter.
double | getNormGradIGMAbsOut ()
| GEts the vector's norm for gradient inter with absolute value of the sum of molecule A's interactions and the atom alone's interactions.
void | processNormGradIGMAbsOut (int i)
| Process the vector's norm for gradient inter with absolute value of the sum of molecule A's interactions and the atom alone's interactions.
double | getNormGradIGMAbsIn ()
| Gets the vector's norm for gradient inter with the sum of the absolute value of molecule A's interactions and the absolute value of the atom alone's interactions.
void | processNormGradIGMAbsIn (int i)
| Process the vector's norm for gradient inter with the sum of the absolute value of molecule A's interactions and the absolute value of the atom alone's interactions.
double | getGradVal (int index)
| Gets the gradient value at the index given.
void | setGradNull ()
| Sets the gradient values to 0.

## Private Attributes
int | nbAtomInMolA
| Number of atom in the first molecule.
int | nbAtom
| Number of atoms.
double | grad [3]
| ED Gradient values.
double | gradIGM [3]
| ED Gradient IGM values.
double | contributionInsideMoleculeA [3]
| Contribution ED gradient inside molecule A.
double | contributionInsideMoleculeB [3]
| Contribution ED gradient inside molecule B.
axis_t * | contributionAtomicAlone
| Contribution ED gradient for focused atom alone or all.
double | gradIGMInter [3]
| Axis values for IGM Inter.
double | gradIGMAbsOut [3]
| Axis values for IGM Inter ( | molA + Atom | )
double | gradIGMAbsIn [3]
| Axis values for IGM Inter ( | molA | + | atom | )
double | normGrad
| Gradient's vector's norm.
double | normGradIGM
| Gradient IGM's vector's norm.
double | normGradIGMInter
| Gradient IGM inter's vector's norm.
double | normGradIGMInterAbsOut
| Gradient IGM inter's vector's norm (| molA + Atom |)
double | normGradIGMInterAbsIn
| Gradient IGM inter's vector's norm (|molA| + |Atom|)

## Detailed Description

Class designed to store Gradient related values and provide some utilities concerning those.

Warning
  No copy constructor defined, careful when trying to pass this by value

## Constructor & Destructor Documentation

## ◆ LocalData()

LocalData::LocalData | ( | int | nbAtomInMolAParam,
|  | int | nbAtomParam )

Constructor.

Parameters

  nbAtomInMolAParam | the number of atom in the first molecule
  nbAtomParam | the number of atom

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## Member Function Documentation

## ◆ getGradVal()

double LocalData::getGradVal | ( | int | index | ) |

Gets the gradient value at the index given.

Parameters

  index | : the index value

Returns
  the current gradient value at the given index

## ◆ getNormGrad()

double LocalData::getNormGrad | ( |  | ) |

GEts the vector's norm for gradient.

Returns
  vector's norm

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## ◆ getNormGradIGM()

double LocalData::getNormGradIGM | ( |  | ) |

Gets the vector's norm for gradient IGM.

Returns
  vector's norm

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## ◆ getNormGradIGMAbsIn()

double LocalData::getNormGradIGMAbsIn | ( |  | ) |

Gets the vector's norm for gradient inter with the sum of the absolute value of molecule A's interactions and the absolute value of the atom alone's interactions.

Warning
  Please note that this function directly depend on the atom given during the process

Returns
  vector's norm

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## ◆ getNormGradIGMAbsOut()

double LocalData::getNormGradIGMAbsOut | ( |  | ) |

GEts the vector's norm for gradient inter with absolute value of the sum of molecule A's interactions and the atom alone's interactions.

Warning
  Please note that this function directly depend on the atom given during the process

Returns
  vector's norm

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## ◆ getNormGradIGMInter()

double LocalData::getNormGradIGMInter | ( |  | ) |

Gets the vector's norm for gradient inter.

Returns
  vector's norm

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## ◆ processNormGradIGMAbsIn()

void LocalData::processNormGradIGMAbsIn | ( | int | i | ) |

Process the vector's norm for gradient inter with the sum of the absolute value of molecule A's interactions and the absolute value of the atom alone's interactions.

Parameters

  i | the atom's index

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## ◆ processNormGradIGMAbsOut()

void LocalData::processNormGradIGMAbsOut | ( | int | i | ) |

Process the vector's norm for gradient inter with absolute value of the sum of molecule A's interactions and the atom alone's interactions.

Parameters

  i | the atom's index

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## ◆ updateGrad()

void LocalData::updateGrad | ( | int | i,
|  | axis_t | partialGrad )

Function used to update the values using index and partial gradients passed as arguments.

Parameters

  i | Index value
  partialGrad | Partial Gradient for all three axis

## ◆ updateIGMAbsIn()

void LocalData::updateIGMAbsIn | ( | int | atomIndex | ) |

Updates the IGM with the sum of the absolute value of the molecule A and the absolute value of the atom.

Parameters

  atomIndex | : the index of the atom relevant to the update

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## ◆ updateIGMAbsOut()

void LocalData::updateIGMAbsOut | ( | int | atomIndex | ) |

Updates the IGM with the absolute value of the interaction of molecule A and the atom alone summed up.

Parameters

  atomIndex | : the index of the atom relevant to the update

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

- src/include/LocalData.h
- src/LocalData.cpp