Crystal description as a block or as a sphere for integration using evalccd.
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Functions
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OrientCrystalBlock RotMat display displayblock displaysphere fromabsorb
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OrientCrystalBlock
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OrientCrystalBlock (
a,
b,
c,
z,
y,
x,
)
The tree sides of a block of size a,b,c rotated around z,y,x |
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RotMat
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RotMat (
z,
y,
x,
)
Rotation matrix Zrot(z)*Yrot(y)*Xrot(x) |
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display
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display ( evcfilename, hab )
Create a 3D manipulator view of the crystal habitus and the optimized form |
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displayblock
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displayblock (
a,
b,
c,
z,
y,
x,
canv,
)
Add a display of the block described by a..x to the 3D canvas canv |
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displaysphere
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displaysphere ( d, canv )
Add a display of the sphere with diameter d to the 3D canvas canv |
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fromabsorb
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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. |
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Classes
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| OptimizeBlock | Optimizer class to locate a block that best fits a specific habitus |
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