[cctbxbb] Problem with direct_space_asu

[Jan Marten Simons]

Hi,

as there seems to be no documentation on the direct_space_asu module I just 
tried to use it like I thought the function names imply.

The task I want to accomplish is checking whether a point in direct space is 
inside the asymmetric unit of a given unit cell.

A small testcase I wrote reveals that apparently .is_inside(point) only uses 
fractional coordinates instead of cartesian coordinates. Is there a nice/easy 
way to get the desired behaviour?

# -*- coding: utf-8 -*-
from __future__ import division
from cctbx import xray
from cctbx import crystal
from cctbx.array_family import flex
import numpy as np

asu = xray.structure(
          crystal_symmetry=crystal.symmetry(
          unit_cell=(5.01,5.01,5.47,95,85,90),
          space_group_symbol="P 1")).direct_space_asu()
print(asu.show_comprehensive_summary())
print(asu.is_inside((0.0, 0.0, 0.0))) #should be True OK
print(asu.is_inside((0.5, 0.5, 0.5))) #should be True OK
print(asu.is_inside((0.9, 0.9, 0.9))) #should be True OK
print(asu.is_inside((1.0, 0.9, 0.9))) #should be True is False!
print(asu.is_inside((1.0, 1.0, 1.0))) #should be True is False!
print(asu.is_inside((2.0, 2.0, 2.0))) #should be True is False!
print(asu.is_inside((3.0, 3.0, 3.0))) #should be True is False!
print(asu.is_inside((4.0, 4.0, 4.0))) #should be True is False!
print(asu.is_inside((5.0, 5.0, 5.0))) #should be True is False!
print(asu.is_inside((5.0, 5.0, 6.0))) #should be False OK
print(asu.is_inside((6.0, 6.0, 6.0))) #should be False OK

Cheers,
Jan