Class Bndk
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.Bndk
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- All Implemented Interfaces:
Searchable
public final class Bndk extends java.lang.Object implements Searchable
Bndk table, corresponds to the MMFFBNDK.PAR parameters table provided in the MMFF literature. This table provides parameters used in the empirical rules for bond-stretching force constants.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int
get(int row, int col)
This should get an integer value given a column and row.double
kb(int index)
Returns 'kb' the force constant at a given index in the Bndk table.int
length()
This function should return the total number of rows in a searchable table.double
r0(int index)
Returns 'r0' the ideal bond length at a given index in the Bndk table.
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Constructor Detail
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Bndk
public Bndk(Tables t, java.lang.String csvpath)
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Method Detail
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get
public int get(int row, int col)
Description copied from interface:Searchable
This should get an integer value given a column and row. The binary search function only searches columns containing integers for a value.- Specified by:
get
in interfaceSearchable
- Parameters:
row
- The row in the table.col
- The column in the row to return.- Returns:
- The value at 'col' in 'row'.
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length
public int length()
Description copied from interface:Searchable
This function should return the total number of rows in a searchable table. This is normally just the length of the array.- Specified by:
length
in interfaceSearchable
- Returns:
- The number of elements that can be searched.
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r0
public double r0(int index)
Returns 'r0' the ideal bond length at a given index in the Bndk table.- Parameters:
index
- The index of the desired row.- Returns:
- The value of 'r0' at index.
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kb
public double kb(int index)
Returns 'kb' the force constant at a given index in the Bndk table.- Parameters:
index
- The index of the desired row.- Returns:
- The value of 'kb' at index.
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