Coding tips DOCK 3.7: Difference between revisions
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Nir London (talk | contribs) (Created page with " == Adding an INDOCK parameter: == To add an option to the INDOCK file that will be parsed and read into DOCK edit the following files: Add a declaration of the variable th...") |
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Revision as of 02:07, 29 March 2014
Adding an INDOCK parameter:
To add an option to the INDOCK file that will be parsed and read into DOCK edit the following files:
Add a declaration of the variable that will contain your parameter to optionstype.f
logical :: dockovalent
Set the default value for your variable in setdef.f
options0%dockovalent = .false.
Parse input value (or keyword value) from INDOCK in dokw.f
else if (keywrd .eq. 'dockovalent') then
call tolow(args)
if (nf .lt. 1) then
options0%dockovalent = .false. !off by default
else if (args(1:1) .eq. 'y') then
options0%dockovalent = .true.
else
options0%dockovalent = .false.
endif