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/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include "mol.h"
#include "obutil.h"
#include "typer.h"
#include "binary.h"
extern "C"
{
#include "cwrap.h"
}
using namespace std;
using namespace OpenBabel;
char AtomicNumToOBSymbol(int atomno);
long int ob_make_dbase(char* fname)
{
return((long int)new OBBinaryDBase (fname));
}
int ob_dbase_get_number_of_molecules(long int dbhandle)
{
return(((OBBinaryDBase*)dbhandle)->Size());
}
int ob_dbase_get_cmol(int idx,long int mhandle,long int dbhandle)
{
((OBBinaryDBase*)dbhandle)->GetMolecule(*((OBMol*)mhandle),idx);
return(1);
}
long int ob_make_cmol()
{
return((long int)new OBMol);
}
void ob_delete_cmol(long int handle)
{
delete (OBMol*)handle;
}
int ob_get_cmol_atom_number(int *natoms,long int handle)
{
*natoms = ((OBMol*)handle)->NumAtoms();
return(1);
}
int ob_get_cmol_bond_number(int *nbonds,long int handle)
{
*nbonds = ((OBMol*)handle)->NumBonds();
return(1);
}
int ob_get_cmol_coordinates(float **c,long int handle)
{
*c = ((OBMol*)handle)->GetConformer(0);
return(1);
}
int ob_get_cmol_element(char *c,long int handle)
{
OBAtom *atom;
OBMol *mol = (OBMol*)handle;
vector<OBNodeBase*>::iterator i;
for(atom = mol->BeginAtom(i);atom;atom = mol->NextAtom(i))
c[atom->GetIdx()-1] = AtomicNumToOBSymbol(atom->GetAtomicNum());
return(1);
}
int ob_get_cmol_name(char *name,long int handle)
{
strcpy(name,((OBMol*)handle)->GetTitle());
return(1);
}
int ob_get_cmol_conformer_number(int *cnum,long int handle)
{
*cnum = ((OBMol*)handle)->NumConformers();
return(1);
}
int ob_get_cmol_conformer(float **c,int num,long int handle)
{
*c = ((OBMol*)handle)->GetConformer(num);
return(1);
}
char AtomicNumToOBSymbol(int atomno)
{
char ele;
switch (atomno)
{
case 1: ele = 'H'; break; //hydrogen
case 3: ele = 'T'; break; //lithium
case 5: ele = 'B'; break; //boron
case 6: ele = 'C'; break; //carbon
case 7: ele = 'N'; break; //nitrogen
case 8: ele = 'O'; break; //oxygen
case 9: ele = 'F'; break; //florine
case 11: ele = 'D'; break; //sodium
case 12: ele = 'M'; break; //magnesium
case 14: ele = 'G'; break; //silicon
case 15: ele = 'P'; break; //phosphorus
case 16: ele = 'S'; break; //sulfur
case 17: ele = 'L'; break; //chlorine
case 19: ele = 'K'; break; //potassium
case 25: ele = 'A'; break; //manganese
case 26: ele = 'E'; break; //iron
case 29: ele = 'U'; break; //copper
case 34: ele = 'E'; break; //selenium
case 35: ele = 'R'; break; //bromine
case 53: ele = 'I'; break; //iodine
default: ele = 'Z'; break; //dummy
}
return(ele);
}
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