diff --git a/modules/mol/alg/src/molck.hh b/modules/mol/alg/src/molck.hh index fea0ef177620f590c26761045e3b51e262b19ed9..119c93e2191a6b8b45d8562a2d2222f1a2cc1798 100644 --- a/modules/mol/alg/src/molck.hh +++ b/modules/mol/alg/src/molck.hh @@ -25,32 +25,22 @@ struct MolckSettings{ bool map_nonstd_res; bool assign_elem; - MolckSettings(): rm_unk_atoms(false), // Remove unknown and atoms not following the nomenclature - rm_non_std(false), // Remove all residues not one of the 20 standard amino acids - rm_hyd_atoms(true), // Remove hydrogen atoms - rm_oxt_atoms(false), // Remove terminal oxygens - rm_zero_occ_atoms(false), // Remove atoms with zero occupancy - colored(false), // Whether the output should be colored - map_nonstd_res(true), // Map non standard residues back to standard ones (e.g.: MSE->MET,SEP->SER,etc.) - assign_elem(true){} // Clean up element column - - MolckSettings(bool init_rm_unk_atoms, - bool init_rm_non_std, - bool init_rm_hyd_atoms, - bool init_rm_oxt_atoms, - bool init_rm_zero_occ_atoms, - bool init_colored, - bool init_map_nonstd_res, - bool init_assign_elem){ - rm_unk_atoms = init_rm_unk_atoms; - rm_non_std = init_rm_non_std; - rm_hyd_atoms = init_rm_hyd_atoms; - rm_oxt_atoms = init_rm_oxt_atoms; - rm_zero_occ_atoms = init_rm_zero_occ_atoms; - colored = init_colored; - map_nonstd_res = init_map_nonstd_res; - assign_elem = init_assign_elem; - } + MolckSettings(bool init_rm_unk_atoms=false, + bool init_rm_non_std=false, + bool init_rm_hyd_atoms=true, + bool init_rm_oxt_atoms=false, + bool init_rm_zero_occ_atoms=false, + bool init_colored=false, + bool init_map_nonstd_res=true, + bool init_assign_elem=true): + rm_unk_atoms(init_rm_unk_atoms), // Remove unknown and atoms not following the nomenclature + rm_non_std(init_rm_non_std), // Remove all residues not one of the 20 standard amino acids + rm_hyd_atoms(init_rm_hyd_atoms), // Remove hydrogen atoms + rm_oxt_atoms(init_rm_oxt_atoms), // Remove terminal oxygens + rm_zero_occ_atoms(init_rm_zero_occ_atoms), // Remove atoms with zero occupancy + colored(init_colored), // Whether the output should be colored + map_nonstd_res(init_map_nonstd_res), // Map non standard residues back to standard ones (e.g.: MSE->MET,SEP->SER,etc.) + assign_elem(init_assign_elem){} // Clean up element column public: std::string ToString(){