124 LocalData(
int nbAtomInMolAParam,
int nbAtomParam);
double normGradIGMInterAbsOut
Gradient IGM inter's vector's norm (| molA + Atom |)
Definition LocalData.h:112
double normGradIGMInterAbsIn
Gradient IGM inter's vector's norm (|molA| + |Atom|)
Definition LocalData.h:115
axis_t * contributionAtomicAlone
Contribution ED gradient for focused atom alone or all.
Definition LocalData.h:87
double gradIGMInter[3]
Axis values for IGM Inter.
Definition LocalData.h:92
double getNormGradIGMAbsIn()
Gets the vector's norm for gradient inter with the sum of the absolute value of molecule A's interact...
Definition LocalData.cpp:290
double grad[3]
ED Gradient values.
Definition LocalData.h:75
double getNormGradIGMAbsOut()
GEts the vector's norm for gradient inter with absolute value of the sum of molecule A's interactions...
Definition LocalData.cpp:276
double normGradIGMInter
Gradient IGM inter's vector's norm.
Definition LocalData.h:109
void updateIGMInter()
Updates the IGM inter.
Definition LocalData.cpp:160
int nbAtomInMolA
Number of atom in the first molecule.
Definition LocalData.h:68
void reinit()
Function used to reinitialize values to 0.
Definition LocalData.cpp:94
void init()
Function used to initialize values to 0.
Definition LocalData.cpp:69
double normGradIGM
Gradient IGM's vector's norm.
Definition LocalData.h:106
void processNormGrad()
Process the vector's norm for gradient.
Definition LocalData.cpp:242
void updateIGMAbsIn(int atomIndex)
Updates the IGM with the sum of the absolute value of the molecule A and the absolute value of the at...
Definition LocalData.cpp:202
void processNormGradIGM()
Process the vector's norm for gradient IGM.
Definition LocalData.cpp:254
double getGradVal(int index)
Gets the gradient value at the index given.
Definition LocalData.cpp:305
void updateGrad(int i, axis_t partialGrad)
Function used to update the values using index and partial gradients passed as arguments.
Definition LocalData.cpp:122
double normGrad
Gradient's vector's norm.
Definition LocalData.h:103
double getNormGradIGMInter()
Gets the vector's norm for gradient inter.
Definition LocalData.cpp:260
void setGradNull()
Sets the gradient values to 0.
Definition LocalData.cpp:318
int nbAtom
Number of atoms.
Definition LocalData.h:70
void updateIGMAbsOut(int atomIndex)
Updates the IGM with the absolute value of the interaction of molecule A and the atom alone summed up...
Definition LocalData.cpp:168
double gradIGMAbsOut[3]
Axis values for IGM Inter ( | molA + Atom | )
Definition LocalData.h:95
double gradIGMAbsIn[3]
Axis values for IGM Inter ( | molA | + | atom | )
Definition LocalData.h:98
void processNormGradIGMAbsIn(int i)
Process the vector's norm for gradient inter with the sum of the absolute value of molecule A's inter...
Definition LocalData.cpp:296
double contributionInsideMoleculeB[3]
Contribution ED gradient inside molecule B.
Definition LocalData.h:84
double gradIGM[3]
ED Gradient IGM values.
Definition LocalData.h:78
double getNormGradIGM()
Gets the vector's norm for gradient IGM.
Definition LocalData.cpp:248
LocalData(int nbAtomInMolAParam, int nbAtomParam)
Constructor.
Definition LocalData.cpp:54
double contributionInsideMoleculeA[3]
Contribution ED gradient inside molecule A.
Definition LocalData.h:81
~LocalData()
Destructor that frees space for the atom's contribution.
Definition LocalData.cpp:63
void processNormGradIGMAbsOut(int i)
Process the vector's norm for gradient inter with absolute value of the sum of molecule A's interacti...
Definition LocalData.cpp:282
void processNormGradIGMInter()
Process the vector's norm for gradient inter.
Definition LocalData.cpp:266
double getNormGrad()
GEts the vector's norm for gradient.
Definition LocalData.cpp:236
Structure describing one axis.
Definition general.h:694