2
83%
master: 83%

Ran 29 Oct 2020 04:54PM UTC

Files 17

Run time 4s

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Committed 29 Oct 2020 03:34PM UTC coverage: 82.876% (-0.4%) from 83.277%

Job # 76.2

Build Type

push

travis-ci

Committed by

mpurg

Commit Message

Refactored the TopoBond/Angle/Torsion/Improper classes.

Split .calc() into two properties (r/theta/phi, energy).
The geometric property (r, theta, phi) is calculated only once,
since the coordinates of the topology object are fixed.

If in the future the coordinates should be allowed to change
(ie. for fitting purposes), that should happen via QTopology
methods, which should also take care of reseting all the
geometric properties related to the perturbed coordinates.

Also, there was a stupid bug in q_amber2q and q_ffld2q where
the equilibrium values for the impropers were not properly
printed out in prm.chk.

Run Details

3717 of 4485 relevant lines covered (82.88%)

0.83 hits per line

mpurg / qtools / 76 / 2
83%
master: 83%

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mpurg / qtools / 76 / 2
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master: 83%

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