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Better report error with weights in RMSD #247

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GiovanniBussi opened this issue Jun 15, 2017 · 2 comments
Closed

Better report error with weights in RMSD #247

GiovanniBussi opened this issue Jun 15, 2017 · 2 comments

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@GiovanniBussi
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I think that when one passes all-zeroes weight to RMSD we should report an error instead of computing NaNs.
@GiovanniBussi GiovanniBussi mentioned this issue Jun 20, 2017
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GiovanniBussi added a commit that referenced this issue Jun 28, 2017
@GiovanniBussi
Added error for FIT_TO_TEMPLATE without weights
9efc6db 
See #247
GiovanniBussi added a commit that referenced this issue Mar 1, 2018
@GiovanniBussi
Addresses #247
1687971 
Only for
RMSD TYPE=OPTIMAL
@GiovanniBussi
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@gtribello I am not able to do it for RMSD TYPE=SIMPLE. Apparently, in that case the normalization of the weights is not done in tools/RMSD.cpp. Can you point me to the place where weights are normalized in the reference module?

@gtribello
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SingleDomainRMSD.cpp. The function is readReference.

GiovanniBussi added a commit that referenced this issue Aug 27, 2020
@GiovanniBussi
Added a missing check.
b15dd88 
This is required to report errors with weights set to zero by mistake.

Related to #247
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@GiovanniBussi @gtribello