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Module: xtalform experiment/xtalform.py

Crystal description as a block or as a sphere for integration using evalccd.

Functions   
OrientCrystalBlock
RotMat
display
displayblock
displaysphere
fromabsorb
  OrientCrystalBlock 
OrientCrystalBlock (
        a,
        b,
        c,
        z,
        y,
        x,
        )

The tree sides of a block of size a,b,c rotated around z,y,x

  RotMat 
RotMat (
        z,
        y,
        x,
        )

Rotation matrix Zrot(z)*Yrot(y)*Xrot(x)

  display 
display ( evcfilename,  hab )

Create a 3D manipulator view of the crystal habitus and the optimized form

  displayblock 
displayblock (
        a,
        b,
        c,
        z,
        y,
        x,
        canv,
        )

Add a display of the block described by a..x to the 3D canvas canv

  displaysphere 
displaysphere ( d,  canv )

Add a display of the sphere with diameter d to the 3D canvas canv

  fromabsorb 
fromabsorb (
        evcfilename,
        hab,
        xe=None,
        )

Use an optimization to find the best crystal form fitting the hab.

The result is putten in the given XtalEvc object xe. If xe is not given, the evcfilename is read, modified, and written.

Classes   
OptimizeBlock

Optimizer class to locate a block that best fits a specific habitus


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