bridgeObjects_nonredundant.hh File Reference

Non-redundant bridgeObject function. The origional bridgeObject function need some redundant inputs which are just place holders and never used in actual calculation. Here I wrote a wrapper of the original function such that no redundant information are needed. However, this wrapper means even more moving around redundant data. TODO: rewrite the function such that redundant data don't appear at all. More...

#include <numeric/types.hh>
#include <utility/vector1.fwd.hh>
#include <utility/fixedsizearray1.fwd.hh>

Namespaces
	numeric
	Unit headers.
	numeric::kinematic_closure

Functions
void	numeric::kinematic_closure::bridgeObjects_nonredundant (const utility::vector1< utility::fixedsizearray1< Real, 3 > > &stub1, const utility::vector1< utility::fixedsizearray1< Real, 3 > > &stub2, const utility::vector1< numeric::Real > &torsions_chain1, const utility::vector1< numeric::Real > &torsions_chain2, const utility::vector1< numeric::Real > &angles, const utility::vector1< numeric::Real > &bonds, utility::vector1< utility::vector1< Real > > &pivot_torsions, int &nsol)
	Nonredundant version of the bridgeObject function stub1 are the coordinates of the first pivot and 2 atoms preceeding it; stub2 are the coordinates of the third pivot and 2 atoms after it; torsions_chain1 are the torsions from pivot1 to pivot2, which has a length of (pivot2 - pivot1 - 2); torsions_chain2 are the torsions from pivot2 to pivot3, which has a length of (pivot3 - pivot2 - 2); angles are the bond angles from pivot1 to pivot3, which has a length of (pivot3 - pivot1 + 1); bonds are the bond lengths from pivot1 to pivot3, which has a length of (pivot3 - pivot1); pivot_torsions are the solutions of pivot tosions whose dimension is nsol * 6 where nsol is the number of solutions. More...

Detailed Description

Non-redundant bridgeObject function. The origional bridgeObject function need some redundant inputs which are just place holders and never used in actual calculation. Here I wrote a wrapper of the original function such that no redundant information are needed. However, this wrapper means even more moving around redundant data. TODO: rewrite the function such that redundant data don't appear at all.

Author

xingjiepan (xingj.nosp@m.iepa.nosp@m.n@gma.nosp@m.il.c.nosp@m.om)