BALL  1.4.1
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Static Public Attributes
BALL::AssignBondOrderProcessor::Option Struct Reference

Option names. More...

#include <BALL/STRUCTURE/assignBondOrderProcessor.h>

List of all members.

Static Public Attributes

static const char * OVERWRITE_SINGLE_BOND_ORDERS
static const char * OVERWRITE_DOUBLE_BOND_ORDERS
static const char * OVERWRITE_TRIPLE_BOND_ORDERS
static const char * OVERWRITE_SELECTED_BONDS
static const char * ADD_HYDROGENS
static const char * COMPUTE_ALSO_CONNECTIVITY
static const char * CONNECTIVITY_CUTOFF
static const char * USE_FINE_PENALTY
static const char * KEKULIZE_RINGS
static const char * ALGORITHM
static const char * INIFile
static const char * MAX_BOND_ORDER
static const char * MAX_NUMBER_OF_SOLUTIONS
static const char * COMPUTE_ALSO_NON_OPTIMAL_SOLUTIONS
static const char * BOND_LENGTH_WEIGHTING
static const char * APPLY_FIRST_SOLUTION

Detailed Description

Option names.

Definition at line 116 of file assignBondOrderProcessor.h.


Member Data Documentation

add hydrogens based on free valences

NOTE: This option is still experimental!

Definition at line 150 of file assignBondOrderProcessor.h.

the strategy used

Definition at line 174 of file assignBondOrderProcessor.h.

apply the first solution directly.

Default is false.

Definition at line 210 of file assignBondOrderProcessor.h.

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.

Definition at line 204 of file assignBondOrderProcessor.h.

compute also the connectivity of the molecule

NOTE: This option is still experimental!

Definition at line 156 of file assignBondOrderProcessor.h.

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

See also:
Option::MAX_NUMBER_OF_SOLUTIONS

Definition at line 197 of file assignBondOrderProcessor.h.

the connectivity cut off

NOTE: This option is still experimental!

Definition at line 162 of file assignBondOrderProcessor.h.

the penalty parameter file

Definition at line 178 of file assignBondOrderProcessor.h.

kekulize rings

Definition at line 170 of file assignBondOrderProcessor.h.

the maximal possible bond order

Definition at line 182 of file assignBondOrderProcessor.h.

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

Definition at line 190 of file assignBondOrderProcessor.h.

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

See also:
OVERWRITE_SELECTED_BONDS

Definition at line 127 of file assignBondOrderProcessor.h.

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

Definition at line 144 of file assignBondOrderProcessor.h.

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

See also:
OVERWRITE_SELECTED_BONDS

Definition at line 121 of file assignBondOrderProcessor.h.

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

See also:
OVERWRITE_SELECTED_BONDS

Definition at line 133 of file assignBondOrderProcessor.h.

additionally use structural information

Definition at line 166 of file assignBondOrderProcessor.h.

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