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msg-byu / enumlib

Derivative structure enumeration library
MIT License
59 stars 34 forks source link

Fixed the bug reported in issue #54. #56

Closed wsmorgan closed 6 years ago

wsmorgan commented 6 years ago

The bug was caused by the adjust line not being updated before the code began trying to read structures, as a result it attempted to read the structures when it should have been reading the concentration check. This is fixed by ensuring that the adjust variable is no longer it's default value before reading in structures. Actual code chance was:

            if line_count - (14 + adjust) in structures:

became:

            if line_count - (14 + adjust) in structures and adjust!=0:

I also added some unit test (that cover this issue) files for makeStr.py inside this repo and makeStr.py does pass those unit tests.

glwhart commented 6 years ago

Nice log entry. Thanks.