I used all samples that i could. I also based my coding on samples on
OBForceField class. Here is a part on FF, you can se some parts that are
hashed - this means that I tried to used them, but it didnt help much. Also
ANY other class that I used before was throwing qite nice info if misused
or had bad arguments.
$pFF = Chemistry::OpenBabel::OBForceField::FindForceField("MMFF94");
#$OBForceField :: IsSetupNeeded($mol);
#$OBForceField -> FindForceField("MMFF94");
#$pFF = $pFF -> MakeNewInstance();
# check if correctly initialized
if(!$pFF) {
exit;
}
print "OK\n";
$pFF -> AddIntraGroup($bit_ligand); # bonded interactions in the ligand
$pFF -> AddInterGroup($bit_ligand); # non-bonded between ligand-ligand atoms
$pFF -> AddInterGroups($bit_ligand, $bit_pocket); # non-bonded between
ligand and pocket atoms
#$pFF -> SetLogFile('aaa.out');
#$pFF -> SetLogLevel('OBFF_LOGLVL_NONE');
#$pFF -> SetLogToStdOut(1);
$pFF -> SetLogLevel(2);
# We pass the constraints as argument for Setup()
$pFF -> Setup($mol, $constraints);
# Perform the actual minimization, maximum 1000 steps
$pFF->SteepestDescent(1000);
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 26 marca 2012 02:58 użytkownik Matthew Ketterer <
mkett...@umail.iu.edu> napisał:
> Looking at the API, there is no Setup() method that takes no arguments,
> which might be why it is crashing. I'm not sure why or if you need to
> setup before you run or not once you initialize the forcefield using
> FindForcefield(Type).
>
> http://openbabel.org/api/2.3/classOpenBabel_1_1OBForceField.shtml
>
>
>
>
> On Thu, Mar 22, 2012 at 5:08 PM, Maciek Wójcikowski <
> mac...@wojcikowski.pl> wrote:
>
>> Hello everyone,
>>
>> Is anybody here using OB perl bindings to do minimizationof any kind? I'm
>> trying to set it up, but I'm stuck on one problem - Setup() seams not to
>> run properly from perl:
>>
>> No matching function for overloaded 'OBForceField_Setup' at ./
>> minimizer_rm.pl line 68.
>>
>> It might be due to not initializing Forcefield properly, but I've did my
>> best and failed to do so. Can anyone post an example of correct part of
>> perl script with FF?
>> ----
>> Pozdrawiam, | Best regards,
>> Maciek Wójcikowski
>> mac...@wojcikowski.pl
>>
>>
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