Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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SettingsNames.h
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1 
8 #ifndef SWOOSEUTILITIES_SETTINGSNAMES_H
9 #define SWOOSEUTILITIES_SETTINGSNAMES_H
10 
11 #include <Utils/Settings.h>
12 
13 namespace Scine {
14 namespace SwooseUtilities {
15 namespace SettingsNames {
16 
17 // Mostly used for MM
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";
28 
29 // Mostly used for QM/MM
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";
34 
35 // Mostly used for MM parametrization
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";
67 
68 // Mostly used for QM/MM region selection
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";
80 
81 // Mostly used for structure preparation
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";
88 
89 } // namespace SettingsNames
90 } // namespace SwooseUtilities
91 } // namespace Scine
92 
93 #endif // SWOOSEUTILITIES_SETTINGSNAMES_H