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akohlmey / topotools

VMD plugin for manipulating topology information
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Incorrect triclinic box output with writelammpsdata #1

Closed akohlmey closed 10 years ago

akohlmey commented 10 years ago

I am using TopoTools 1.4 version to create a data file using VMD. For a non-orthorhombic system, the box parameters written in data file are wrong.

for eg: box -- 23.694 23.694 10.046 90 90 120

lines printed in data file:

-6.069500 17.624500 xlo xhi -1.969000 21.725000 ylo yhi -0.056000 9.990000 zlo zhi -11.847000 0.000000 0.000000 xy xz yz

where as it should be:

-6.069500 17.624500 xlo xhi 1.205400 21.725000 ylo yhi -0.056000 9.990000 zlo zhi -11.847000 0.000000 0.000000 xy xz yz

(Here, ly should be equal to sqrt(b^2-xy^2), not to b)

Regards, Sandeep

akohlmey commented 10 years ago

This should be fixed now in commit 5309ffada0e8190bcf9efdc57221e8e076398ab3