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
------------------------------------------------------------------------------
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
