Class Dfsb
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.Dfsb
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- All Implemented Interfaces:
Searchable
public final class Dfsb extends java.lang.Object implements Searchable
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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.int
index(MMFFMolecule mol, int a1, int a2, int a3)
Returns the index that a given set of three atoms have in the Dfsb table.double
kb(MMFFMolecule mol, int a1, int a2, int a3)
Returns the equivalent 'kb' value for a given set of three atoms.int
length()
This function should return the total number of rows in a searchable table.
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Constructor Detail
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Dfsb
public Dfsb(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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index
public int index(MMFFMolecule mol, int a1, int a2, int a3)
Returns the index that a given set of three atoms have in the Dfsb table.- Parameters:
mol
- The molecule containing the atoms.a1
- Atom 1.a2
- Atom 2.a3
- Atom 3.- Returns:
- The row index in the table.
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kb
public double kb(MMFFMolecule mol, int a1, int a2, int a3)
Returns the equivalent 'kb' value for a given set of three atoms.- Parameters:
mol
- The molecule containing the atoms.a1
- Atom 1.a2
- Atom 2.a3
- Atom 3.- Returns:
- Returns the 'kb' value or 0 if no entry was found.
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