Hi I gave up to get FF parameters through OBFunctions and OB member variables, and reconciled to get parameter directly from files such as gaff.dat etc.
I put an experimentally implemented project in https://github.com/brhr-iwao/libavogadro1cp2k (as potGaff() function in psfpotdialog.cpp). It is a generator of CHARMM-style Protein Structure Files (psf) and FF Parameter Files (pot) for GAFF (still only for GAFF) and CP2K input deck (still in making) for Avogadro 1.1 (or later, in hopes). I don't have CHARMM, thus I can't confirm that the generated psf/pot files work on CHARMM. Anyway the files apparently could be read by CP2K. Thanks. iwao 2015-10-10 23:27 GMT+09:00 iwao aoyama <iwao.aoy...@gmail.com>: > I supplement the previous question. > > I ought to have said before that I know OBForceFiled::GetAtomTypes to get > atom types. > > I use OB 2.3.2 with Visual Studio 2013 on Windows 10. > > To get the other parameters, I tried following codes: > > #include "src/forcefields/forcefieldgaff.h" > > OBFFBondCalculationGaff obbgaff; > > obbgaff.a = mol.GetAtom(1); > obbgaff.b = mol.GetAtom(2); > obbgaff.Compute<true>(); > cout << obbgaff.kr << endl; > But this code could not run due to the error Compute function was not > found. > (error LNK2019: unresolved external symbol "public: void __thiscall > OpenBabel::OBFFBondCalculationGaff::Compute<1>(void)" (??$Compute@$00@ > OBFFBondCalculationGaff@OpenBabel@@QAEXXZ) ) > > Obforcefield plugin apparently have been loaded. > > (When I ran codes below (copied from obabel.cpp): > > int arg; > > for (arg = 1; arg < argc; ++arg) > { > const char* param = NULL; > > if (argc>arg + 1) param = argv[arg + 2]; > > OBPlugin::GetPlugin("plugins", argv[arg + 1]); > OBPlugin::List(argv[arg + 1], param); > } > the the bellow list was displayed: > charges > descriptors > fingerprints > forcefields > formats > ops > ) > > I would happy if I can have some advise.... > > iwao >
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