C++ (Cpp) CMol::Is_A_Dihedrals_In_A_Ring示例

void Gen_Soft_Dihedral_List_Excluding_Ring(void)
{
	int i, nDih, iPos, ia, ib, ic, id;

	nDih = Mol.nDihedral;
	n_Soft_Dih = 0;

	for(i=0; i<nDih; i++)	{
		if(Mol.Is_A_Dihedrals_In_A_Ring(i) == 0)	{
			iPos = i*4;
			ia = Mol.DihedralList[iPos  ];
			ib = Mol.DihedralList[iPos+1];
			ic = Mol.DihedralList[iPos+2];
			id = Mol.DihedralList[iPos+3];
			if(ib <= ic)	{
				if(!Is_In_Soft_Dihedral_List(ib, ic))	{
					Dih_Bond[n_Soft_Dih][0] = ia;
					Dih_Bond[n_Soft_Dih][1] = ib;
					Dih_Bond[n_Soft_Dih][2] = ic;
					Dih_Bond[n_Soft_Dih][3] = id;
					n_Soft_Dih++;
					printf("%3d %3d %3d %3d \n", Mol.DihedralList[iPos]+1, Mol.DihedralList[iPos+1]+1, Mol.DihedralList[iPos+2]+1, Mol.DihedralList[iPos+3]+1);
				}
			}
			else	{
				if(!Is_In_Soft_Dihedral_List(ic, ib))	{
					Dih_Bond[n_Soft_Dih][0] = id;
					Dih_Bond[n_Soft_Dih][1] = ic;
					Dih_Bond[n_Soft_Dih][2] = ib;
					Dih_Bond[n_Soft_Dih][3] = ia;
					n_Soft_Dih++;
					printf("%3d %3d %3d %3d \n", Mol.DihedralList[iPos]+1, Mol.DihedralList[iPos+1]+1, Mol.DihedralList[iPos+2]+1, Mol.DihedralList[iPos+3]+1);
				}
			}
		}
	}
}