BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option Struct Reference

Option names. More...

#include <assignBondOrderProcessor.h>

List of all members.

Static Public Attributes
static const char *	OVERWRITE_SINGLE_BOND_ORDERS
	compute bond orders for all bonds of type single bond order.
static const char *	OVERWRITE_DOUBLE_BOND_ORDERS
	compute bond orders for all bonds of type double bond order.
static const char *	OVERWRITE_TRIPLE_BOND_ORDERS
	compute bond orders for all bonds of type triple bond order.
static const char *	OVERWRITE_SELECTED_BONDS
	compute bond orders for all selected bonds
static const char *	ADD_HYDROGENS
	add hydrogens based on free valences NOTE: This option is still experimental.
static const char *	COMPUTE_ALSO_CONNECTIVITY
	compute also the connectivity of the molecule
static const char *	CONNECTIVITY_CUTOFF
	the connectivity cut off
static const char *	USE_FINE_PENALTY
	resolve penalty ties based on structural information
static const char *	KEKULIZE_RINGS
	kekulize rings
static const char *	ALGORITHM
	technique to compute all solutions
static const char *	HEURISTIC
	heuristic defining the tightness of the search critria
static const char *	INIFile
	the penalty parameter file
static const char *	MAX_BOND_ORDER
	the maximal possible bond order
static const char *	MAX_NUMBER_OF_SOLUTIONS
	the maximal number of solutions to compute If set to zero all optimal solutions will be computed.
static const char *	COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS
	compute also non-optimal solutions but not more than MAX_NUMBER_OF_SOLUTIONS solutions.
static const char *	BOND_LENGTH_WEIGHTING
	weighting of bond length penalties wrt valence penalties.
static const char *	APPLY_FIRST_SOLUTION
	apply the first solution directly.
static const char *	GREEDY_K_SIZE
	the size of priority queue for the greedy algorithm.
static const char *	BRANCH_AND_BOUND_CUTOFF
	the percentage cutoff for keeping PQ-Entries in the branch and bound algorithm.

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Detailed Description

Option names.

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Member Data Documentation

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::APPLY_FIRST_SOLUTION [static]

apply the first solution directly.

Default is false.

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::BOND_LENGTH_WEIGHTING [static]

weighting of bond length penalties wrt valence penalties.

If set to zero, the valence penalty will not be normalized.

NOTE: This option is still experimental.

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::BRANCH_AND_BOUND_CUTOFF [static]

the percentage cutoff for keeping PQ-Entries in the branch and bound algorithm.

Default is 1.2.

See also:

Option::AlgorithmBRANCH_AND_BOUND;

NOTE: This option is still experimental.

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::COMPUTE_ALSO_CONNECTIVITY [static]

compute also the connectivity of the molecule

NOTE: This option is still experimental.

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS [static]

compute also non-optimal solutions but not more than MAX_NUMBER_OF_SOLUTIONS solutions.

See also:

Option::MAX_NUMBER_OF_SOLUTIONS

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::CONNECTIVITY_CUTOFF [static]

the connectivity cut off

NOTE: This option is still experimental

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::GREEDY_K_SIZE [static]

the size of priority queue for the greedy algorithm.

Default is 1.

See also:

Option::Algorithm::K_GREEDY;

NOTE: This option is still experimental.

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::HEURISTIC [static]

heuristic defining the tightness of the search critria

See also:

Option::Heuristic::SIMPLE

Option::Heuristic::MEDIUM

Option::Heuristic::TIGHT

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::MAX_NUMBER_OF_SOLUTIONS [static]

the maximal number of solutions to compute If set to zero all optimal solutions will be computed.

See also:

Option::COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::OVERWRITE_DOUBLE_BOND_ORDERS [static]

compute bond orders for all bonds of type double bond order.

See also:

OVERWRITE_SELECTED_BONDS

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::OVERWRITE_SELECTED_BONDS [static]

compute bond orders for all selected bonds

NOTE: This option has higher priority than the OVERWRITE_BOND_ORDER-Options.

See also:

Option::OVERWRITE_SINGLE_BOND_ORDERS

Option::OVERWRITE_DOUBLE_BOND_ORDERS

Option::OVERWRITE_TRIPLE_BOND_ORDERS

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::OVERWRITE_SINGLE_BOND_ORDERS [static]

compute bond orders for all bonds of type single bond order.

See also:

OVERWRITE_SELECTED_BONDS

const char* BALL::AssignBondOrderProcessor::AssignBondOrderProcessor::Option::OVERWRITE_TRIPLE_BOND_ORDERS [static]

compute bond orders for all bonds of type triple bond order.

See also:

OVERWRITE_SELECTED_BONDS