Crystallographer
index
/home/graeme/CVS/dna/expertise/python/graeme/Expert/Crystallographer.py

# Crystallographer.py
# Maintained by G.Winter
# 11th february 2004
# An implementation of a crystallographer for the second generation 
# Expert system for DNA.

# This will implement common crystallographic methods, so that we can 
# compare the results with what Mosflm comes up with.

# $Id: Crystallographer.html,v 1.1 2004/10/01 12:15:56 gwin Exp $

 
Modules
       
Vector
math

 
Classes
       
Solution

 
class Solution
     Methods defined here:
__cmp__(self, other)
__init__(self, penalty, lattice, type, number)
__str__(self)

 
Functions
       
BMatrix(a_star, b_star, c_star, alpha_star, beta_star, gamma_star)
Cell(A, B, C)
Constrain(lattice, cell)
where cell is defined as a, b, c, alpha, beta, gamma
Equal(a, b)
Generate(a_star, b_star, c_star)
GroupPenalty(group, a, b, c)
Invert(a, b, c)
Generate the reciprocal (i.e. other space) cell
InvertCell(a, b, c, alpha, beta, gamma)
As below, but using matrix manipulations
InvertCellOld(a, b, c, alpha, beta, gamma)
LType(number)
Lattice(number)
Niggli(a, b, c)
Penalty(lattice, a, b, c)
Pick(solutions)
ReduceCell(a_star, b_star, c_star)
Reduce a cell in the unstable way described by Kim,
J. Appl. Cryst. (1989)
Spacegroups(lattice)
Type(a, b, c)
Type1Penalty(A, B, C, D, E, F)
Type2Penalty(A, B, C, D, E, F)
TypePenalty(type, a, b, c)