Fixed bug associated with torsion check error#27
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ericchansen merged 1 commit intoericchansen:masterfrom Jun 9, 2016
Merged
Fixed bug associated with torsion check error#27ericchansen merged 1 commit intoericchansen:masterfrom
ericchansen merged 1 commit intoericchansen:masterfrom
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RE_SUB would not recognize comments in an *.mmo file that had commas such as: -C(sp2)-, WCS (CU) If it did not match this comment then it would not pick out the bond/angle/etc. for that line.
ericchansen
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Jul 14, 2016
When the initial simplex score was the exact same as the final, simplex would
say
best_ff = self.new_ffs[0]
...
return best_ff.
That's the same FF as the original FF, so returning best_ff was okay. However,
it wouldn't update best_ff to contain the full parameter list.
Now, if there's no improvement in the scores, then it will do
best_ff = self.ff
...
return best_ff
This ensures that the full parameter list is retained.
Fixes issue #27.
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RE_SUB would not recognize comments in an *.mmo file that had commas such as:
-C(sp2)-, WCS (CU)
If it did not match this comment then it would not pick out the bond/angle/etc. for that line.