Scine::Swoose  1.0.0
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* parameterFilePath = "mm_parameter_file";
22 static constexpr const char* connectivityFilePath = "mm_connectivity_file";
23 static constexpr const char* detectBondsWithCovalentRadii = "covalent_radii_bond_detection";
24 static constexpr const char* nonCovalentCutoffRadius = "non_covalent_cutoff";
25 static constexpr const char* hydrogenBondCorrection = "hydrogen_bond_correction";
26 static constexpr const char* applyCutoffDuringInitialization = "apply_cutoff_during_initialization";
27 static constexpr const char* gaffAtomicChargesFile = "gaff_atomic_charges_file";
28 static constexpr const char* gaffAtomTypesFile = "gaff_atom_types_file";
29 
30 // Mostly used for QM/MM
31 static constexpr const char* qmAtomsList = "qm_atoms";
32 static constexpr const char* electrostaticEmbedding = "electrostatic_embedding";
33 static constexpr const char* chargeRedistributionKey = "charge_redistribution";
34 static constexpr const char* ignoreQmOption = "ignore_qm";
35 static constexpr const char* calculateReducedQmMmEnergy = "reduced_qmmm_energy";
36 static constexpr const char* qmRegionXyzFile = "qm_region_file";
37 
38 // Mostly used for MM parametrization
39 static constexpr const char* bondOrderThreshold = "bond_order_threshold";
40 static constexpr const char* refineConnectivity = "refine_connectivity_qm";
41 static constexpr const char* existingParameters = "existing_parameters";
42 static constexpr const char* constrainMMParameters = "constrain_mm_parameters";
43 static constexpr const char* optimizeImproperDihedralForceConstants = "optimize_improper_dihedral_force_constants";
44 static constexpr const char* numberAtomsThreshold = "number_atoms_threshold";
45 static constexpr const char* subsystemRadius = "subsystem_radius";
46 static constexpr const char* referenceDataDirectory = "ref_data_directory";
47 static constexpr const char* referenceDataMode = "ref_data_mode";
48 static constexpr const char* databaseHost = "database_host";
49 static constexpr const char* databaseName = "database_name";
50 static constexpr const char* databasePort = "database_port";
51 static constexpr const char* databaseSleepTime = "database_sleep_time";
52 static constexpr const char* atomicInformationFile = "atomic_info_file";
53 static constexpr const char* referenceMethod = "reference_method";
54 static constexpr const char* referenceBasisSet = "reference_basis_set";
55 static constexpr const char* referenceProgram = "reference_program";
56 static constexpr const char* gaussianMethod = "gaussian_method";
57 static constexpr const char* gaussianBasisSet = "gaussian_basis_set";
58 static constexpr const char* useGaussianOptionKey = "use_gaussian";
59 static constexpr const char* increaseScfSafetyKey = "increase_scf_safety";
60 static constexpr const char* enableEarlyTerminationKey = "enable_early_termination";
61 static constexpr const char* reuseDatabaseKey = "reuse_database";
62 static constexpr const char* terminateAfterReferenceDataGeneration = "ref_data_generation_only";
63 static constexpr const char* useCsvInputFormat = "use_csv";
64 static constexpr const char* convertChargesCm5 = "convert_charges_cm5";
65 static constexpr const char* yamlSettingsFilePath = "yaml_settings_file_path";
66 
67 // Mostly used for QM/MM region selection
68 static constexpr const char* qmRegionCenterAtom = "qm_region_center_atom";
69 static constexpr const char* initialRadiusForQmRegionSelection = "initial_radius";
70 static constexpr const char* cuttingProbability = "cutting_probability";
71 static constexpr const char* qmRegionCandidateMinSize = "qm_region_min_size";
72 static constexpr const char* qmRegionCandidateMaxSize = "qm_region_max_size";
73 static constexpr const char* qmRegionRefMaxSize = "ref_max_size";
74 static constexpr const char* numAttemptsPerRadius = "num_attempts_per_radius";
75 static constexpr const char* maxNumRefModels = "max_num_ref_models";
76 static constexpr const char* tolerancePercentageError = "tol_percentage_error";
77 static constexpr const char* tolerancePercentageSymmetryScore = "tol_percentage_sym_score";
78 static constexpr const char* qmRegionSelectionRandomSeed = "qm_region_selection_seed";
79 
80 } // namespace SettingsNames
81 } // namespace SwooseUtilities
82 } // namespace Scine
83 
84 #endif // SWOOSEUTILITIES_SETTINGSNAMES_H