Various methods for exact solution and systematic search
including the computation of rotation to the frist peptide plane
the DFS-search and solver of the quartic equation and the computation
of \phi and \psi angles from two vectors in consecutive planse etc.
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This method compute the \Phi and \Psi pair from the coordinates of
CA(i) and CA(i+1) EXACTLY assuming the six angles are known.
Compute the CA directions of residues 2 and 3 specified by polar
angles (theta, phi), given the CA coordinates for residue 1 and
3 and the theta polar angle for residue 2.
A recusive function to compute all the backbone (phi, psi) angles for an $m$-residue fragment
This is a version for real computation, NOT for collecting running statistics.
A recusive function to compute all the backbone (phi, psi) angles for an $N$-residue fragment
This is a version for real computation, NOT for collecting running statistics.
A recusive function to compute all the backbone (phi, psi) angles for an $N$-residue fragment
This is a version for real computation, NOT for collecting running statistics.
prune rotamers based on:
1: collisions with backbone atoms;
2: collisions between pairwise rotamer atoms;
3: NOE constraints, including pairwise and local NOEs
Note: a recurrsive approach is used.