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__doc__ = """ Constants used by ReactiqInput """
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UNIT_KCAL = 'kcal/mol' |
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UNIT_EV = 'ev' |
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SUPPORTED_UNITS = ('kcal/mol', 'ev') |
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FORM_TYPE_RANDOM = 'random' |
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FORM_TYPE_SUPERIMPOSE = 'superimposed' |
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FORM_TYPE_DISTANCE = 'distance-minimization' |
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FORMATIONTYPES = ('random', 'superimposed', 'distance-minimiza... |
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DISTANCE = 'distance' |
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INTERNAL = 'internal' |
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CARTESIAN = 'cartesian' |
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COORDINATE_CHOICES = ('distance', 'internal', 'cartesian') |
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COMPARISON_HEAVY_ONLY = 'heavy_only' |
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COMPARISON_CONFORMERS_ONLY = 'conformers_only' |
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COMPARISON_FULL_RMSD = 'full_rmsd' |
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STRUCTURE_COMPARISON_CHOICES = ('heavy_only', 'conformers_only... |
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IRC_TYPE_FULL = 'full_irc' |
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IRC_TYPE_THREE_POINT = 'three_point_irc' |
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IRC_TYPE_SKIP_IRC = 'skip_irc' |
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IRC_TYPE_LQA = 'lqa_irc' |
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IRC_TYPE_CHOICES = ('full_irc', 'three_point_irc', 'skip_irc',... |
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IRC_PATH_TYPE_IRC = 'irc' |
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IRC_PATH_TYPE_MEP = 'mep' |
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IRC_PATH_TYPE_CHOICES = ('irc', 'mep') |
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JOB_TYPE_FULL = 'full' |
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JOB_TYPE_COMPLEX_FORMATION_ONLY = 'complex_formation_only' |
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JOB_TYPE_REACTION_PATH_ONLY = 'path_only' |
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JOB_TYPE_TEST_RENUMBERING = 'test_renumbering' |
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JOB_TYPE_ENERGY_CORRECTION = 'correct_energies' |
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JOB_TYPE_CONF_SEARCH = 'conf_search' |
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JOB_TYPE_CHOICES = ('full', 'complex_formation_only', 'path_on... |
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STRICTNESS_STRICT = 'strict' |
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STRICTNESS_LOOSE = 'loose' |
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STRICTNESS_SLOPPY = 'sloppy' |
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STRICTNESS_CHOICES = ('strict', 'loose', 'sloppy') |
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VET_NONE = 'none' |
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VET_OVERLAP = 'overlap' |
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VET_DISTANCE = 'distance' |
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VET_BOTH = 'both' |
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VET_CHOICES = ('none', 'both') |
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IRC_TS_VETTING_NONE = 'none' |
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IRC_TS_VETTING_ENDPOINTS_MATCH = 'endpoints_match' |
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IRC_TS_VETTING_RXN_OCCURRED = 'reaction_occurred' |
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IRC_TS_VETTING_CHOICES = ('none', 'endpoints_match', 'reaction... |
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HESSIAN_TYPE_GUESS = 'guess' |
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HESSIAN_TYPE_REFINE = 'refine' |
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HESSIAN_TYPE_ANALYTIC = 'analytic' |
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HESSIAN_TYPE_CHOICES = ('guess', 'refine', 'analytic') |
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TS_SEARCH_TYPE_QST = 'qst' |
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TS_SEARCH_TYPE_EIGENFOLLOW = 'eigenfollow' |
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TS_SEARCH_TYPE_NONE = 'none' |
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TS_SEARCH_TYPE_CHOICES = ('qst', 'eigenfollow', 'none') |
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FOLLOW_EIGENVECTOR_DEFAULT = 'default' |
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FOLLOW_EIGENVECTOR_ACTIVE = 'active' |
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FOLLOW_EIGENVECTOR_LOWEST = 'lowest' |
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FOLLOW_EIGENVECTOR_NONTORSION = 'non-torsion' |
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FOLLOW_EIGENVECTOR_STRETCH = 'stretch' |
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FOLLOW_EIGENVECTOR_CHOICES = ('default', 'active', 'lowest', '... |
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CONF_SEARCH_MODE_COMPLEXES = 'complexes' |
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CONF_SEARCH_MODE_SEPARATED = 'separated' |
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CONF_SEARCH_MODE_CHOICES = ('complexes', 'separated') |
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REACTANT = 'reactant' |
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PRODUCT = 'product' |
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REACTANT_COMPLEX = 'reactant_complex' |
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PRODUCT_COMPLEX = 'product_complex' |
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REFERENCE_REACTANT_COMPLEX = 'reference_reactant_complex' |
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REFERENCE_PRODUCT_COMPLEX = 'reference_product_complex' |
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TEMPLATE_DATABASE_FILE = 'template_database_file' |
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FULL_PATH_FILE = 'full_path_file' |
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__package__ = None
hash(x)
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