本文整理汇总了C++中OBMol::SetRingAtomsAndBondsPerceived方法的典型用法代码示例。如果您正苦于以下问题：C++ OBMol::SetRingAtomsAndBondsPerceived方法的具体用法？C++ OBMol::SetRingAtomsAndBondsPerceived怎么用？C++ OBMol::SetRingAtomsAndBondsPerceived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OBMol的用法示例。
在下文中一共展示了OBMol::SetRingAtomsAndBondsPerceived方法的3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: memset
static unsigned int FindRingAtomsAndBonds2(OBMol &mol)
{
mol.SetRingAtomsAndBondsPerceived(); // mol.SetFlag(OB_RINGFLAGS_MOL);
mol.SetClosureBondsPerceived(); // mol.SetFlag(OB_CLOSURE_MOL);
unsigned int bsize = mol.NumBonds()+1;
unsigned char *bvisit = (unsigned char*)malloc(bsize);
memset(bvisit,0,bsize);
unsigned int acount = mol.NumAtoms();
unsigned int asize = (unsigned int)((acount+1)*sizeof(int));
int *avisit = (int*)malloc(asize);
memset(avisit,0,asize);
unsigned int frj = 0;
for(unsigned int i=1; i<=acount; i++ )
if(avisit[i] == 0) {
avisit[i] = 1;
OBAtom *atom = mol.GetAtom(i);
FindRings(atom,avisit,bvisit,frj,1);
}
free(avisit);
free(bvisit);
return frj;
}示例2: processMol
//preprocess molecule into a standardized state for heavy atom rmsd computation
static void processMol(OBMol& mol)
{
//isomorphismmapper wants isomorphic atoms to have the same aromatic and ring state,
//but these proporties aren't reliable enough to be trusted in evaluating molecules
//should be considered the same based solely on connectivity
mol.DeleteHydrogens(); //heavy atom rmsd
for(OBAtomIterator aitr = mol.BeginAtoms(); aitr != mol.EndAtoms(); aitr++)
{
OBAtom *a = *aitr;
a->UnsetAromatic();
a->SetInRing();
}
for(OBBondIterator bitr = mol.BeginBonds(); bitr != mol.EndBonds(); bitr++)
{
OBBond *b = *bitr;
b->UnsetAromatic();
b->SetBondOrder(1);
b->SetInRing();
}
//avoid recomputations
mol.SetHybridizationPerceived();
mol.SetRingAtomsAndBondsPerceived();
mol.SetAromaticPerceived();
}示例3:
static unsigned int FindRingAtomsAndBonds2(OBMol &mol)
{
mol.SetRingAtomsAndBondsPerceived(); // mol.SetFlag(OB_RINGFLAGS_MOL);
mol.SetClosureBondsPerceived(); // mol.SetFlag(OB_CLOSURE_MOL);
FOR_ATOMS_OF_MOL(atom, mol)
atom->SetInRing(false);
FOR_BONDS_OF_MOL(bond, mol) {
bond->SetInRing(false);
bond->SetClosure(false);
}