eduSoft LC Toolkit Programmers' Guide

(New in 4.08)(Revised in 4.08)

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HINT Objects

HINT Header File
HINT Creation
eslc_molecule_create_hint
eslc_biomolecule_create_hint
eslc_init_hint
eslc_hint_molecule_copy_hint_molecule
eslc_hint_create_hint_molecule_from_atomlist
eslc_hint_merge_hint_molecules
eslc_hint_delete_atomlist_from_hint_molecule
HINT Attributes
eslc_hint_get_molecule
eslc_hint_get_moltype
eslc_hint_set_idirect
eslc_hint_get_idirect
eslc_hint_set_vectorfocus
eslc_hint_get_vectorfocus
eslc_hint_get_atomcount
HINT Methods
eslc_hint_set_errorbehavior
eslc_hint_get_errorbehavior
HINT Partition Properties
eslc_hint_partition_get_LogP
eslc_hint_partition_set_logpmethod
eslc_hint_partition_get_logpmethod
eslc_hint_partition_set_hydrogentreatment
eslc_hint_partition_get_hydrogentreatment
eslc_hint_partition_set_solventcondition
eslc_hint_partition_get_solventcondition
eslc_hint_partition_set_polarproximitytype
eslc_hint_partition_get_polarproximitytype
eslc_hint_partition_set_polarproxfunction
eslc_hint_partition_get_polarproxfunction
eslc_hint_partition_set_polarproxfunction_n
eslc_hint_partition_get_polarproxfunction_n
eslc_hint_partition_set_polarproxfunction_m
eslc_hint_partition_get_polarproxfunction_m
eslc_hint_partition_set_warninglevel_on
eslc_hint_partition_set_warninglevel_off
eslc_hint_partition_get_warninglevel
HINT Partition Methods
eslc_hint_molecule_calculate_partition
eslc_hint_biomolecule_dictionary_partition
eslc_hint_monomer_atomlist_dictionary_repartition
eslc_hint_find_unpartitionedatomcount
eslc_hint_find_unpartitionedatoms
HINT Partition Atom Data Properties
eslc_hint_atomdata_get_a
eslc_hint_atomdata_set_a
eslc_hint_atomdata_get_S
eslc_hint_atomdata_set_S
eslc_hint_atomdata_get_f
eslc_hint_atomdata_get_fanchoratom
eslc_hint_atomdata_get_all_as
eslc_hint_atomdata_get_all_Ss
HINT Direction Vectors Creation
eslc_hint_calculate_directionvectors
eslc_hint_delete_directionvectors
eslc_hint_attach_directionvectors
HINT Direction Vectors Properties
eslc_hint_atom_directionvector_get_vectorcount
eslc_hint_atom_directionvector_set_vectorcount
eslc_hint_atom_directionvector_set_vectordata
eslc_hint_atom_directionvector_get_vectordata
eslc_hint_atom_directionvector_get_sphericaldata
eslc_hint_atom_directionvector_set_sphericaldata

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HINT Grid Objects

HINT Grid Creation
eslc_hint_init_grid_unimolecularmap
eslc_hint_init_grid_bimolecularmap
eslc_hint_grid_calculate_molecule_map
eslc_hint_grid_calculate_complement_map
eslc_hint_grid_calculate_intramolecular_map
eslc_hint_grid_calculate_intermolecular_map
HINT Grid Properties
eslc_hint_grid_set_distancefunction_form
eslc_hint_grid_get_distancefunction_form
eslc_hint_grid_set_distancefunction_n
eslc_hint_grid_get_distancefunction_n
eslc_hint_grid_set_distancefunction_m
eslc_hint_grid_get_distancefunction_m
eslc_hint_grid_set_distancefunction_LJform
eslc_hint_grid_get_distancefunction_LJform
eslc_hint_grid_set_distancefunction_LJfactor
eslc_hint_grid_get_distancefunction_LJfactor
eslc_hint_grid_get_maptype
eslc_hint_grid_set_acidbasemodel
eslc_hint_grid_get_acidbasemodel
eslc_hint_grid_set_volumeaverage_on
eslc_hint_grid_set_volumeaverage_off
eslc_hint_grid_get_volumeaverage
eslc_hint_grid_set_gridlimits_on
eslc_hint_grid_set_gridlimits_off
eslc_hint_grid_get_gridlimits
eslc_hint_grid_set_intramonomer_on
eslc_hint_grid_set_intramonomer_off
eslc_hint_grid_get_intramonomer
eslc_hint_grid_set_rcutoff
eslc_hint_grid_get_rcutoff
eslc_hint_grid_set_vdw_limit
eslc_hint_grid_get_vdw_limit
eslc_hint_grid_set_grid_hi
eslc_hint_grid_get_grid_hi
eslc_hint_grid_set_grid_lo
eslc_hint_grid_get_grid_lo
eslc_hint_grid_set_includeSASA_on
eslc_hint_grid_set_includeSASA_off
eslc_hint_grid_get_includeSASA
eslc_hint_grid_set_gridsizescale_on
eslc_hint_grid_set_gridsizescale_off
eslc_hint_grid_get_gridsizescale
eslc_hint_grid_set_map_dataselect
eslc_hint_grid_get_map_dataselect
eslc_hint_grid_get_map
eslc_hint_grid_get_molecule
eslc_hint_grid_get_molecule2
eslc_hint_grid_get_hint
eslc_hint_grid_get_hint2

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HINT Score Objects

HINT Score Creation
eslc_hint_init_score_unimolecular
eslc_hint_init_score_bimolecular
eslc_hint_score_calculate_intramolecular_interaction
eslc_hint_score_calculate_monomer_monomer_interaction
eslc_hint_score_calculate_monomer_molecule_interaction
eslc_hint_score_calculate_molecule_molecule_interaction
HINT Score Properties
eslc_hint_score_get_interactiontypescore
eslc_hint_score_get_all_interactiontypescores
eslc_hint_score_set_distancefunction_form
eslc_hint_score_get_distancefunction_form
eslc_hint_score_set_distancefunction_n
eslc_hint_score_get_distancefunction_n
eslc_hint_score_set_distancefunction_m
eslc_hint_score_get_distancefunction_m
eslc_hint_score_set_distancefunction_LJform
eslc_hint_score_get_distancefunction_LJform
eslc_hint_score_set_distancefunction_LJfactor
eslc_hint_score_get_distancefunction_LJfactor
eslc_hint_score_get_tabletype
eslc_hint_score_set_intramonomer_on
eslc_hint_score_set_intramonomer_off
eslc_hint_score_get_intramonomer
eslc_hint_score_set_rcutoff
eslc_hint_score_get_rcutoff
eslc_hint_score_set_vdw_limit
eslc_hint_score_get_vdw_limit
eslc_hint_score_set_HBond_distXY
eslc_hint_score_get_HBond_distXY
eslc_hint_score_set_HBond_distXH
eslc_hint_score_get_HBond_distXH
eslc_hint_score_set_protonsuppress_on
eslc_hint_score_set_protonsuppress_off
eslc_hint_score_get_protonsuppress
eslc_hint_score_set_table_radius
eslc_hint_score_get_table_radius
eslc_hint_score_set_table_value
eslc_hint_score_get_table_value
eslc_hint_score_set_table_resolution_low
eslc_hint_score_set_table_resolution_high
eslc_hint_score_get_table_resolution
eslc_hint_score_set_table_dataselect
eslc_hint_score_get_table_dataselect
eslc_hint_score_get_map
eslc_hint_score_get_molecule
eslc_hint_score_get_molecule2
eslc_hint_score_get_hint
eslc_hint_score_get_hint2
HINT Score Methods
eslc_hint_score_find_atom_atom_interactionscore
eslc_hint_score_write_intramolecular_interactiontable
eslc_hint_score_write_monomer_monomer_interactiontable
eslc_hint_score_write_monomer_molecule_interactiontable
eslc_hint_score_write_molecule_molecule_interactiontable
eslc_hint_score_exchange_objects
eslc_hint_score_tablerowformat_set_all_elements
eslc_hint_score_tablerowformat_unset_all_elements
eslc_hint_score_tablerowformat_set_element
eslc_hint_score_tablerowformat_unset_element
eslc_hint_score_tableheaders_set_all_items
eslc_hint_score_tableheaders_unset_all_items
eslc_hint_score_tableheaders_set_item
eslc_hint_score_tableheaders_unset_item
eslc_hint_score_find_tablerow_legendstring
eslc_hint_score_find_atom_atom_interactiondetails_string
eslc_hint_score_find_interactionsummary_string
HINT Score Rigid Optimize Creation
eslc_hint_score_create_rigidoptimize
eslc_hint_score_delete_rigidoptimize
HINT Score Rigid Optimize Properties
eslc_hint_score_rigidoptimize_set_speed
eslc_hint_score_rigidoptimize_get_speed
eslc_hint_score_rigidoptimize_set_convergence
eslc_hint_score_rigidoptimize_get_convergence
eslc_hint_score_rigidoptimize_set_translatelimit
eslc_hint_score_rigidoptimize_get_translatelimit
eslc_hint_score_rigidoptimize_get_initialscore
eslc_hint_score_rigidoptimize_get_finalscore
eslc_hint_score_rigidoptimize_set_verboseprogress_on
eslc_hint_score_rigidoptimize_set_verboseprogress_off
eslc_hint_score_rigidoptimize_get_verboseprogress
eslc_hint_score_rigidoptimize_set_initialorigin
eslc_hint_score_rigidoptimize_get_initialorigin
eslc_hint_score_rigidoptimize_get_finalorigin
eslc_hint_score_rigidoptimize_get_finalangles
eslc_hint_score_rigidoptimize_get_score
HINT Score Rigid Optimize Methods
eslc_hint_score_run_rigidoptimize
eslc_hint_score_rigidoptimize_reset_ligand
HINT Score Rotate Optimize Creation
eslc_hint_score_create_rotateoptimize
eslc_hint_score_delete_rotateoptimize
HINT Score Rotate Optimize Properties
eslc_hint_score_rotateoptimize_get_score
eslc_hint_score_rotateoptimize_set_verboseprogress_on
eslc_hint_score_rotateoptimize_set_verboseprogress_off
eslc_hint_score_rotateoptimize_get_verboseprogress
eslc_hint_score_rotateoptimize_get_initialscore
eslc_hint_score_rotateoptimize_get_finalscore
eslc_hint_score_rotateoptimize_get_initialphi
eslc_hint_score_rotateoptimize_get_finalphi
eslc_hint_score_rotateoptimize_set_deltaphi
eslc_hint_score_rotateoptimize_get_deltaphi
eslc_hint_score_rotateoptimize_get_molfragment
eslc_hint_score_rotateoptimize_get_anchoratom
eslc_hint_score_rotateoptimize_get_swingatom
HINT Score Rotate Optimize Methods
eslc_hint_score_run_rotateoptimize
eslc_hint_score_rotateoptimize_reset_torsion
eslc_hint_score_rotateoptimize_checkangle
HINT Hydropoles
eslc_hint_init_hydropoles
eslc_hint_calculate_hydropoles
eslc_hint_delete_hydropoles
eslc_hint_hydropoles_get_monopole
eslc_hint_hydropoles_get_dipole
eslc_hint_hydropoles_get_quadrupole
eslc_hint_hydropoles_set_includeSASA_on
eslc_hint_hydropoles_set_includeSASA_off
eslc_hint_hydropoles_get_includeSASA

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