C++ (Cpp) CMol::Init_LangevinDynamics示例

void Gen_Soft_Dihedral_List_MD_High_T(void)
{
	int Step, Idx, RecIdx, iPos, ia, ib, ic, id;

	Mol.Init_LangevinDynamics(T_Sim);

	nDihedral = Mol.nDihedral;

	for(Step=1; Step<=MAX_STEP; Step++)	{
		Mol.LangevinDynamics(Step);
		if(Step%GAP==0)	{
			RecIdx = Step/GAP - 1;
			for(Idx=0; Idx<nDihedral; Idx++)	{
				dih_List[RecIdx][Idx] = Mol.dih_Phi_List[Idx];
			}
		}
	}

	Cal_Sig();
	Cal_Sig_Shift_PI2();

	n_Soft_Dih = 0;
	for(Idx=0; Idx<nDihedral; Idx++)	{
		if(IsRigidDih[Idx] == 0)	{
			iPos = Idx*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);
				}
			}
		}
	}
}