Rosetta Utilities  2014.35
Namespaces | Functions
closure.cc File Reference

Solves the triaxial loop closure problem for a system of atoms. More...

#include <numeric/types.hh>
#include <numeric/constants.hh>
#include <numeric/wrap_angles.hh>
#include <numeric/conversions.hh>
#include <numeric/kinematic_closure/dixon.hh>
#include <numeric/kinematic_closure/vector.hh>
#include <numeric/kinematic_closure/kinematic_closure_helpers.hh>
#include <utility/vector1.hh>
#include <cmath>
#include <iostream>

Namespaces

 numeric
 Unit headers.
 
 numeric::kinematic_closure
 
 numeric::kinematic_closure::radians
 

Functions

void numeric::kinematic_closure::radians::triangle (const utility::vector1< Real > &vbond, utility::vector1< Real > &calpha, utility::vector1< Real > &salpha)
 
void numeric::kinematic_closure::radians::sincos (const utility::vector1< Real > &theta, const int flag, utility::vector1< Real > &cosine, utility::vector1< Real > &sine)
 
void numeric::kinematic_closure::radians::triaxialCoefficients (const utility::vector1< Real > &vb, const utility::vector1< Real > &xi, const utility::vector1< Real > &eta, const utility::vector1< Real > &delta, const utility::vector1< Real > &theta, const utility::vector1< int > &order, utility::vector1< utility::vector1< Real > > &A, utility::vector1< utility::vector1< Real > > &B, utility::vector1< utility::vector1< Real > > &C, utility::vector1< utility::vector1< Real > > &D, utility::vector1< Real > &cal, utility::vector1< Real > &sal, bool &feasible_triangle)
 
void numeric::kinematic_closure::radians::cross (const utility::vector1< Real > &L, const utility::vector1< Real > &r0, utility::vector1< Real > &r)
 
void numeric::kinematic_closure::radians::frame (const utility::vector1< utility::vector1< Real > > &R, utility::vector1< utility::vector1< Real > > &U)
 
Real numeric::kinematic_closure::radians::eucDistance (const utility::vector1< Real > &a, const utility::vector1< Real > &b)
 
Real numeric::kinematic_closure::radians::scpn (const utility::vector1< Real > &a, const utility::vector1< Real > &b, const utility::vector1< Real > &c)
 
Real numeric::kinematic_closure::radians::bondangle (const utility::vector1< Real > &a, const utility::vector1< Real > &b, const utility::vector1< Real > &c)
 
Real numeric::kinematic_closure::radians::torsion (const utility::vector1< Real > &a, const utility::vector1< Real > &b, const utility::vector1< Real > &c, const utility::vector1< Real > &d)
 
void numeric::kinematic_closure::radians::chainParams (const int &n, const utility::vector1< utility::vector1< Real > > &atoms, Real &vbond, Real &xi, Real &eta, Real &delta, utility::vector1< Real > &R0, utility::vector1< utility::vector1< Real > > &Q)
 
void numeric::kinematic_closure::radians::chainXYZ (const int &n, const utility::vector1< Real > &b_len1, const utility::vector1< Real > &b_ang1, const utility::vector1< Real > &t_ang1, const bool space, const utility::vector1< Real > &R0, const utility::vector1< utility::vector1< Real > > &Q, utility::vector1< utility::vector1< Real > > &atoms)
 
void numeric::kinematic_closure::radians::chainXYZ (const int &n, const utility::vector1< Real > &b_len, const utility::vector1< Real > &b_ang, const utility::vector1< Real > &t_ang, utility::vector1< utility::vector1< Real > > &atoms)
 
void numeric::kinematic_closure::radians::chainTORS (const int &n, const utility::vector1< utility::vector1< Real > > &atoms, utility::vector1< Real > &t_ang, utility::vector1< Real > &b_ang, utility::vector1< Real > &b_len, utility::vector1< Real > &R0, utility::vector1< utility::vector1< Real > > &Q)
 
void numeric::kinematic_closure::radians::rotateX (const utility::vector1< utility::vector1< Real > > &R, const Real &c, const Real &s, utility::vector1< utility::vector1< Real > > &Rx)
 
void numeric::kinematic_closure::radians::rotateY (const utility::vector1< utility::vector1< Real > > &R, const Real &c, const Real &s, utility::vector1< utility::vector1< Real > > &Ry)
 
void numeric::kinematic_closure::radians::rotateZ (const utility::vector1< utility::vector1< Real > > &R, const Real &c, const Real &s, utility::vector1< utility::vector1< Real > > &Rz)
 
void numeric::kinematic_closure::radians::to_radians (utility::vector1< Real > &degrees)
 
void numeric::kinematic_closure::radians::to_degrees (utility::vector1< Real > &radians)
 
void numeric::kinematic_closure::radians::bridge_objects (const utility::vector1< utility::vector1< Real > > &atoms, const utility::vector1< Real > &dt, const utility::vector1< Real > &da, const utility::vector1< Real > &db, const utility::vector1< int > &pivots, const utility::vector1< int > &order, utility::vector1< utility::vector1< Real > > &t_ang, utility::vector1< utility::vector1< Real > > &b_ang, utility::vector1< utility::vector1< Real > > &b_len, int &nsol)
 Solve the triaxial loop closure problem for a system of atoms. More...
 

Detailed Description

Solves the triaxial loop closure problem for a system of atoms.

Author
Evangelos A. Coutsias
Daniel J. Mandell