本文整理汇总了C++中OBAtom::AddBond方法的典型用法代码示例。如果您正苦于以下问题：C++ OBAtom::AddBond方法的具体用法？C++ OBAtom::AddBond怎么用？C++ OBAtom::AddBond使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类OBAtom的用法示例。
在下文中一共展示了OBAtom::AddBond方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: if
//.........这里部分代码省略.........
{
vector<OBResidue*>::iterator ri;
for (res = mol.BeginResidue(ri) ; res ; res = mol.NextResidue(ri))
if (res->GetName() == resname &&
static_cast<int>(res->GetNum())
== resnum)
break;
if (res == NULL)
{
res = mol.NewResidue();
res->SetName(resname);
res->SetNum(resnum);
}
}
OBAtom *atomPtr = mol.GetAtom(mol.NumAtoms());
res->AddAtom(atomPtr);
res->SetAtomID(atomPtr, atmid);
} // end adding residue info
}
for (;;)
{
if (!ifs.getline(buffer,BUFF_SIZE))
return(false);
str = buffer;
if (!strncmp(buffer,"@<TRIPOS>BOND",13))
break;
}
int start,end,order;
for (i = 0; i < nbonds; i++)
{
if (!ifs.getline(buffer,BUFF_SIZE))
return(false);
sscanf(buffer,"%*d %d %d %1024s",&start,&end,temp_type);
str = temp_type;
order = 1;
if (str == "ar" || str == "AR" || str == "Ar")
order = 5;
else if (str == "AM" || str == "am" || str == "Am")
order = 1;
else
order = atoi(str.c_str());
mol.AddBond(start,end,order);
}
// update neighbour bonds information for each atom.
vector<OBAtom*>::iterator apos;
vector<OBBond*>::iterator bpos;
OBAtom* patom;
OBBond* pbond;
for (patom = mol.BeginAtom(apos); patom; patom = mol.NextAtom(apos))
{
patom->ClearBond();
for (pbond = mol.BeginBond(bpos); pbond; pbond = mol.NextBond(bpos))
{
if (patom == pbond->GetBeginAtom() || patom == pbond->GetEndAtom())
{
patom->AddBond(pbond);
}
}
}
// Suggestion by Liu Zhiguo 2008-01-26
// Mol2 files define atom types -- there is no need to re-perceive
mol.SetAtomTypesPerceived();
mol.EndModify();
//must add generic data after end modify - otherwise it will be blown away
if (comment)
{
OBCommentData *cd = new OBCommentData;
cd->SetData(comment);
cd->SetOrigin(fileformatInput);
mol.SetData(cd);
delete [] comment;
comment = NULL;
}
if (hasPartialCharges)
mol.SetPartialChargesPerceived();
// continue untill EOF or untill next molecule record
streampos pos;
for(;;)
{
pos = ifs.tellg();
if (!ifs.getline(buffer,BUFF_SIZE))
break;
if (EQn(buffer,"@<TRIPOS>MOLECULE",17))
break;
}
ifs.seekg(pos); // go back to the end of the molecule
return(true);
}