Class designed to store Gradient related values and provide some utilities concerning those.
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#include <LocalData.h>
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| | LocalData (int nbAtomInMolAParam, int nbAtomParam) |
| | Constructor.
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| ~LocalData () |
| | Destructor that frees space for the atom's contribution.
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void | init () |
| | Function used to initialize values to 0.
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void | reinit () |
| | Function used to reinitialize values to 0.
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| void | updateGrad (int i, axis_t partialGrad) |
| | Function used to update the values using index and partial gradients passed as arguments.
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void | updateIGMInter () |
| | Updates the IGM inter.
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| void | updateIGMAbsOut (int atomIndex) |
| | Updates the IGM with the absolute value of the interaction of molecule A and the atom alone summed up.
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| 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.
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| double | getNormGrad () |
| | GEts the vector's norm for gradient.
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void | processNormGrad () |
| | Process the vector's norm for gradient.
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| double | getNormGradIGM () |
| | Gets the vector's norm for gradient IGM.
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void | processNormGradIGM () |
| | Process the vector's norm for gradient IGM.
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| double | getNormGradIGMInter () |
| | Gets the vector's norm for gradient inter.
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void | processNormGradIGMInter () |
| | Process the vector's norm for gradient inter.
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| 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.
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| 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.
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| 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.
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| 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.
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| double | getGradVal (int index) |
| | Gets the gradient value at the index given.
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void | setGradNull () |
| | Sets the gradient values to 0.
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int | nbAtomInMolA |
| | Number of atom in the first molecule.
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int | nbAtom |
| | Number of atoms.
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double | grad [3] |
| | ED Gradient values.
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double | gradIGM [3] |
| | ED Gradient IGM values.
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double | contributionInsideMoleculeA [3] |
| | Contribution ED gradient inside molecule A.
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double | contributionInsideMoleculeB [3] |
| | Contribution ED gradient inside molecule B.
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axis_t * | contributionAtomicAlone |
| | Contribution ED gradient for focused atom alone or all.
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double | gradIGMInter [3] |
| | Axis values for IGM Inter.
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double | gradIGMAbsOut [3] |
| | Axis values for IGM Inter ( | molA + Atom | )
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double | gradIGMAbsIn [3] |
| | Axis values for IGM Inter ( | molA | + | atom | )
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double | normGrad |
| | Gradient's vector's norm.
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double | normGradIGM |
| | Gradient IGM's vector's norm.
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double | normGradIGMInter |
| | Gradient IGM inter's vector's norm.
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double | normGradIGMInterAbsOut |
| | Gradient IGM inter's vector's norm (| molA + Atom |)
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double | normGradIGMInterAbsIn |
| | Gradient IGM inter's vector's norm (|molA| + |Atom|)
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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
◆ LocalData()
| LocalData::LocalData |
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int | nbAtomInMolAParam, |
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int | nbAtomParam ) |
Constructor.
- Parameters
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| nbAtomInMolAParam | the number of atom in the first molecule |
| nbAtomParam | the number of atom |
◆ getGradVal()
| double LocalData::getGradVal |
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int | index | ) |
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Gets the gradient value at the index given.
- Parameters
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- Returns
- the current gradient value at the given index
◆ getNormGrad()
| double LocalData::getNormGrad |
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GEts the vector's norm for gradient.
- Returns
- vector's norm
◆ getNormGradIGM()
| double LocalData::getNormGradIGM |
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Gets the vector's norm for gradient IGM.
- Returns
- vector's norm
◆ getNormGradIGMAbsIn()
| double LocalData::getNormGradIGMAbsIn |
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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
◆ getNormGradIGMAbsOut()
| double LocalData::getNormGradIGMAbsOut |
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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
◆ getNormGradIGMInter()
| double LocalData::getNormGradIGMInter |
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Gets the vector's norm for gradient inter.
- Returns
- vector's norm
◆ processNormGradIGMAbsIn()
| void LocalData::processNormGradIGMAbsIn |
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int | i | ) |
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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
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◆ processNormGradIGMAbsOut()
| void LocalData::processNormGradIGMAbsOut |
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int | i | ) |
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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
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◆ updateGrad()
| void LocalData::updateGrad |
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int | i, |
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axis_t | partialGrad ) |
Function used to update the values using index and partial gradients passed as arguments.
- Parameters
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| i | Index value |
| partialGrad | Partial Gradient for all three axis |
◆ updateIGMAbsIn()
| void LocalData::updateIGMAbsIn |
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int | atomIndex | ) |
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Updates the IGM with the sum of the absolute value of the molecule A and the absolute value of the atom.
- Parameters
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| atomIndex | : the index of the atom relevant to the update |
◆ updateIGMAbsOut()
| void LocalData::updateIGMAbsOut |
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int | atomIndex | ) |
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Updates the IGM with the absolute value of the interaction of molecule A and the atom alone summed up.
- Parameters
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| atomIndex | : the index of the atom relevant to the update |
The documentation for this class was generated from the following files: