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Fix for xml2dlg erroneously claiming no ligand or flexres was specified. #195

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Merged
atillack merged 3 commits into from
Jun 10, 2022
Merged

Fix for xml2dlg erroneously claiming no ligand or flexres was specified. #195

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cd6a3ba
Fix for xml2dlg erroneously claiming no ligand or flexres was specified.
atillack Jun 10, 2022
1d7572f
Add correct behavior for contact analysis for simple covalent dockings.
atillack Jun 10, 2022
e68adb0
Minor code optimization.
atillack Jun 10, 2022
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1 change: 1 addition & 0 deletions host/src/getparameters.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -715,6 +715,7 @@ int initial_commandpars(
mypars->flexresfile,
mypars->list_nr,
mypars->seed);
mypars->free_roaming_ligand = (mypars->ligandfile != NULL);

// Filling mygrid according to the specified fld file
if (get_gridinfo(mypars->fldfile, mygrid) != 0)
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