8 #ifndef SWOOSEUTILITIES_SETTINGSNAMES_H
9 #define SWOOSEUTILITIES_SETTINGSNAMES_H
14 namespace SwooseUtilities {
15 namespace SettingsNames {
18 static constexpr
const char* onlyCalculateBondedContribution =
"covalent_contributions_only";
19 static constexpr
const char* printContributionsMolecularMechanics =
"print_mm_contributions";
20 static constexpr
const char* sfamAtomTypeLevel =
"atom_type_level";
21 static constexpr
const char* connectivityFilePath =
"mm_connectivity_file";
22 static constexpr
const char* detectBondsWithCovalentRadii =
"covalent_radii_bond_detection";
23 static constexpr
const char* nonCovalentCutoffRadius =
"non_covalent_cutoff";
24 static constexpr
const char* hydrogenBondCorrection =
"hydrogen_bond_correction";
25 static constexpr
const char* applyCutoffDuringInitialization =
"apply_cutoff_during_initialization";
26 static constexpr
const char* gaffAtomicChargesFile =
"gaff_atomic_charges_file";
27 static constexpr
const char* gaffAtomTypesFile =
"gaff_atom_types_file";
30 static constexpr
const char* chargeRedistributionKey =
"charge_redistribution";
31 static constexpr
const char* calculateReducedQmMmEnergy =
"reduced_qmmm_energy";
32 static constexpr
const char* qmRegionXyzFile =
"qm_region_file";
33 static constexpr
const char* silenceUnderlyingCalculators =
"silence_underlying_calculators";
36 static constexpr
const char* bondOrderThreshold =
"bond_order_threshold";
37 static constexpr
const char* refineConnectivity =
"refine_connectivity_qm";
38 static constexpr
const char* existingParameters =
"existing_parameters";
39 static constexpr
const char* constrainMMParameters =
"constrain_mm_parameters";
40 static constexpr
const char* optimizeImproperDihedralForceConstants =
"optimize_improper_dihedral_force_constants";
41 static constexpr
const char* numberAtomsThreshold =
"number_atoms_threshold";
42 static constexpr
const char* subsystemRadius =
"subsystem_radius";
43 static constexpr
const char* referenceDataDirectory =
"ref_data_directory";
44 static constexpr
const char* referenceDataMode =
"ref_data_mode";
45 static constexpr
const char* databaseHost =
"database_host";
46 static constexpr
const char* databaseName =
"database_name";
47 static constexpr
const char* databasePort =
"database_port";
48 static constexpr
const char* databaseSleepTime =
"database_sleep_time";
49 static constexpr
const char* atomicInformationFile =
"atomic_info_file";
50 static constexpr
const char* referenceMethod =
"reference_method";
51 static constexpr
const char* referenceBasisSet =
"reference_basis_set";
52 static constexpr
const char* referenceProgram =
"reference_program";
53 static constexpr
const char* gaussianMethod =
"gaussian_method";
54 static constexpr
const char* gaussianBasisSet =
"gaussian_basis_set";
55 static constexpr
const char* useGaussianOptionKey =
"use_gaussian";
56 static constexpr
const char* increaseScfSafetyKey =
"increase_scf_safety";
57 static constexpr
const char* enableEarlyTerminationKey =
"enable_early_termination";
58 static constexpr
const char* reuseDatabaseKey =
"reuse_database";
59 static constexpr
const char* terminateAfterReferenceDataGeneration =
"ref_data_generation_only";
60 static constexpr
const char* useCsvInputFormat =
"use_csv";
61 static constexpr
const char* convertChargesCm5 =
"convert_charges_cm5";
62 static constexpr
const char* yamlSettingsFilePath =
"yaml_settings_file_path";
63 static constexpr
const char* titrate =
"titrate";
64 static constexpr
const char* useThermoChemistryForTitration =
"use_thermochemistry_for_titration";
65 static constexpr
const char* trainingDataDirectory =
"training_data_directory";
66 static constexpr
const char* titrationSiteFile =
"titration_site_file";
69 static constexpr
const char* qmRegionCenterAtoms =
"qm_region_center_atoms";
70 static constexpr
const char* initialRadiusForQmRegionSelection =
"initial_radius";
71 static constexpr
const char* cuttingProbability =
"cutting_probability";
72 static constexpr
const char* qmRegionCandidateMinSize =
"qm_region_min_size";
73 static constexpr
const char* qmRegionCandidateMaxSize =
"qm_region_max_size";
74 static constexpr
const char* qmRegionRefMaxSize =
"ref_max_size";
75 static constexpr
const char* numAttemptsPerRadius =
"num_attempts_per_radius";
76 static constexpr
const char* maxNumRefModels =
"max_num_ref_models";
77 static constexpr
const char* tolerancePercentageError =
"tol_percentage_error";
78 static constexpr
const char* tolerancePercentageSymmetryScore =
"tol_percentage_sym_score";
79 static constexpr
const char* qmRegionSelectionRandomSeed =
"qm_region_selection_seed";
82 static constexpr
const char* preparationDataDirectory =
"preparation_directory";
83 static constexpr
const char* atomicInfoFile =
"atomic_info_file";
84 static constexpr
const char* solvateStructure =
"solvate_structure";
85 static constexpr
const char* numberOfSolventShells =
"num_solvent_shells";
86 static constexpr
const char* phValueOfSystem =
"pH_value_for_protonation";
87 static constexpr
const char* chargedCandNTermini =
"charged_termini";
93 #endif // SWOOSEUTILITIES_SETTINGSNAMES_H