RDKit
Open-source cheminformatics and machine learning.
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#include <DistViolationContribs.h>
Public Member Functions | |
DistViolationContribsParams (unsigned int i1, unsigned int i2, double u, double l, double w=1.0) | |
Public Attributes | |
unsigned int | idx1 {0} |
index of end1 in the ForceField's positions | |
unsigned int | idx2 {0} |
index of end2 in the ForceField's positions | |
double | ub {1000.0} |
upper bound on the distance | |
double | lb {0.0} |
lower bound on the distance | |
double | weight {1.0} |
used to adjust relative contribution weights | |
Definition at line 19 of file DistViolationContribs.h.
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inline |
Definition at line 25 of file DistViolationContribs.h.
unsigned int DistGeom::DistViolationContribsParams::idx1 {0} |
index of end1 in the ForceField's positions
Definition at line 20 of file DistViolationContribs.h.
unsigned int DistGeom::DistViolationContribsParams::idx2 {0} |
index of end2 in the ForceField's positions
Definition at line 21 of file DistViolationContribs.h.
double DistGeom::DistViolationContribsParams::lb {0.0} |
lower bound on the distance
Definition at line 23 of file DistViolationContribs.h.
double DistGeom::DistViolationContribsParams::ub {1000.0} |
upper bound on the distance
Definition at line 22 of file DistViolationContribs.h.
double DistGeom::DistViolationContribsParams::weight {1.0} |
used to adjust relative contribution weights
Definition at line 24 of file DistViolationContribs.h.