RDKit
Open-source cheminformatics and machine learning.
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#include <Inversions.h>
Public Member Functions | |
InversionContribsParams (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double C0, double C1, double C2, double forceConstant=1.0) | |
Public Attributes | |
unsigned int | idx1 {0} |
index of atom1 in the ForceField's positions | |
unsigned int | idx2 {0} |
index of atom2 in the ForceField's positions | |
unsigned int | idx3 {0} |
index of atom3 in the ForceField's positions | |
unsigned int | idx4 {0} |
index of atom4 in the ForceField's positions | |
int | at2AtomicNum {0} |
atomic number for atom 2 | |
bool | isCBoundToO {false} |
double | C0 {0.0} |
inversion coefficient 0 | |
double | C1 {0.0} |
inversion coefficient 1 | |
double | C2 {0.0} |
inversion coefficient 2 | |
double | forceConstant {1.0} |
force constant | |
Definition at line 20 of file Inversions.h.
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inline |
Definition at line 32 of file Inversions.h.
int ForceFields::UFF::InversionContribsParams::at2AtomicNum {0} |
atomic number for atom 2
Definition at line 25 of file Inversions.h.
double ForceFields::UFF::InversionContribsParams::C0 {0.0} |
inversion coefficient 0
Definition at line 28 of file Inversions.h.
double ForceFields::UFF::InversionContribsParams::C1 {0.0} |
inversion coefficient 1
Definition at line 29 of file Inversions.h.
double ForceFields::UFF::InversionContribsParams::C2 {0.0} |
inversion coefficient 2
Definition at line 30 of file Inversions.h.
double ForceFields::UFF::InversionContribsParams::forceConstant {1.0} |
force constant
Definition at line 31 of file Inversions.h.
unsigned int ForceFields::UFF::InversionContribsParams::idx1 {0} |
index of atom1 in the ForceField's positions
Definition at line 21 of file Inversions.h.
unsigned int ForceFields::UFF::InversionContribsParams::idx2 {0} |
index of atom2 in the ForceField's positions
Definition at line 22 of file Inversions.h.
unsigned int ForceFields::UFF::InversionContribsParams::idx3 {0} |
index of atom3 in the ForceField's positions
Definition at line 23 of file Inversions.h.
unsigned int ForceFields::UFF::InversionContribsParams::idx4 {0} |
index of atom4 in the ForceField's positions
Definition at line 24 of file Inversions.h.
bool ForceFields::UFF::InversionContribsParams::isCBoundToO {false} |
boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen
Definition at line 26 of file Inversions.h.