Re: [Open Babel] Problem assigning Partial Charges with OBChargeModel

[Fredrik W. <fr...@wa...>]

Hi,

To be able to give a good answer, you should at least provide two more pieces of information. The most important is what you mean by ”not working”, what exactly is the problem. The second is the example file you are using.

However, a probable guess is that there is a problem with the plugins, usually due to errors in the configuration of shared directories. Have you double checked that OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94”); returns anything other than nil?

Kind regards,
Fredrik

> 20 juni 2016 kl. 20:37 skrev Marcelino Arciniega <mar...@if...>:
> 
> Hi all, 
> 
> I am having problems to assing Partial Charges with OBChargeModel.
> I basically copy and paste an example from:
> 
> http://openbabel.org/dev-api/classOpenBabel_1_1OBChargeModel.shtml <http://openbabel.org/dev-api/classOpenBabel_1_1OBChargeModel.shtml>
> 
> but it is not working. 
> Can someone please tell me where is my mistake? (the code is here bellow)
> 
> Thanks,
> 
> Marcelino
> 
> include <iostream>
> #include <openbabel/obconversion.h>
> #include <openbabel/mol.h>
> #include <openbabel/chargemodel.h>
> #include <openbabel/forcefield.h>
> 
> using namespace OpenBabel;
> using namespace std;
> 
> int main(int argc,char **argv)
> {
>   OBConversion obconversion;
>   obconversion.SetInFormat("mol2");
>   OBMol mol;
> 
>   bool notatend = obconversion.ReadFile(&mol,"../structures/colorantes.mol2");
>   while (notatend)
>   {
>     OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94");
>     std::vector<double> partialCharges;
>     if (mmffCharges && mmffCharges->ComputeCharges(mol)) {
>       partialCharges = mmffCharges->GetPartialCharges();
>       cout << " Charges were assigned " << endl;
>     }
> 
>     mol.Clear();
>     notatend = obconversion.Read(&mol);
>   }
> 
>   return(0);
> }
> 
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