Class Torsion
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.Torsion
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- All Implemented Interfaces:
Searchable
public final class Torsion extends java.lang.Object implements Searchable
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Nested Class Summary
Nested Classes Modifier and Type Class Description class
Torsion.Kb
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description Torsion.Kb
get(int index)
int
get(int row, int col)
This should get an integer value given a column and row.Torsion.Kb
getForceConstants(MMFFMolecule mol, int a1, int a2, int a3, int a4)
Gets the force constants associated with a torsion angle.int
index(int a1t, int a2t, int a3t, int a4t, int tort)
Returns the index of a row for a given molecule and four connected atoms which form a torsion angle.int
length()
This function should return the total number of rows in a searchable table.static <T> T
s(T a, T b)
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Constructor Detail
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Torsion
public Torsion(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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s
public static <T> T s(T a, T b)
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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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get
public Torsion.Kb get(int index)
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index
public int index(int a1t, int a2t, int a3t, int a4t, int tort)
Returns the index of a row for a given molecule and four connected atoms which form a torsion angle.- Parameters:
a1t
- Atom 1 type.a2t
- Atom 2 type.a3t
- Atom 3 type.a4t
- Atom 4 type.tort
- Torsion type.- Returns:
- The index in the torsion table, or -1 if no suitable entry was found.
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getForceConstants
public Torsion.Kb getForceConstants(MMFFMolecule mol, int a1, int a2, int a3, int a4)
Gets the force constants associated with a torsion angle.
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