old¶
Bindings for core::scoring::packstat::old namespace
- pyrosetta.rosetta.core.scoring.packstat.old.get_orientation(a: pyrosetta.rosetta.numeric.xyzVector_double_t, b: pyrosetta.rosetta.numeric.xyzVector_double_t, aphi: int, theta: int, dist: float) None¶
cj gets the orientation of a to b (i to j, see below) cj does this by calculating two angles, aphi and theta
C++: core::scoring::packstat::old::get_orientation(const class numeric::xyzVector<double> &, const class numeric::xyzVector<double> &, int &, int &, double) –> void
- pyrosetta.rosetta.core.scoring.packstat.old.get_overlap(ra: float, rb: float, dist: float, olp: int) None¶
cj getting overlap from a to b (or i to j, see below) cj this returns the degree of overlap between two atoms cj adapted from erics code in area.c GetD2 cj returns value from 1 to 100 cj This calculation is based on the law of cosines, cj see LeGrand and Merz, Journal of Computational cj Chemistry 14(3):349-52 (1993). cj Note that equation (4) is wrong, the denominator cj should be 2r r instead of 2r r cj i iq i q
C++: core::scoring::packstat::old::get_overlap(const double, const double, const double, int &) –> void