Class Stbn
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.Stbn
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- All Implemented Interfaces:
Searchable
public final class Stbn 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 of a row for a given molecule and three connected atoms which form an angle.double
kba(MMFFMolecule mol, int a1, int a2, int a3)
Returns 'kba' for a given index in the table.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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Stbn
public Stbn(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 of a row for a given molecule and three connected atoms which form an angle.- Parameters:
mol
- The molecule containing the atoms.a1
- Atom 1 (atom i).a2
- Atom 2, the central atom (atom j).a3
- Atom 3 (atom k).- Returns:
- The row index in the table.
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kba
public double kba(MMFFMolecule mol, int a1, int a2, int a3)
Returns 'kba' for a given index in the table.- Parameters:
mol
- The molecule containing the atoms.a1
- Atom 1 (atom i).a2
- Atom 2, the central atom (atom j).a3
- Atom 3 (atom k).- Returns:
- The value of 'kba'.
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