ReliaSolve / Molprobity2

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Fix the placed-hydrogen distance behavior #176

Closed russell-taylor closed 2 years ago

russell-taylor commented 2 years ago

(This will take effect once we try to change the original values of 1.0 for the call to getPhantomHydrogensFor in Probe2. It is already broken in Reduce2.)

The placed HydrogenDistance should be less than 1 for both nuclear and e-cloud; this is the OH bond distance:

The H radius should be 1.00 for neutron or 1.05 for electron cloud

Have a look at the OH_BOND_LENGTH and see how this stuff all fits together

russell-taylor commented 2 years ago

(done) Fix in both Probe2 and Reduce2. Consider using a Probe Phil parameter for this. (done) Fix the test code.