Class VanDerWaals
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.VanDerWaals
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- All Implemented Interfaces:
Searchable
public final class VanDerWaals extends java.lang.Object implements Searchable
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Constructor Summary
Constructors Constructor Description VanDerWaals(Tables t, java.lang.String csvpath)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
a_i(int type)
Returns 'A-i' from the table.double
alpha_i(int type)
Returns 'alpha-i' from the table.char
da(int type)
Returns 'DA' from the table.double
g_i(int type)
Returns 'G-i' from the table.int
get(int row, int col)
This should get an integer value given a column and row.int
length()
This function should return the total number of rows in a searchable table.double
n_i(int type)
Returns 'N-i' from the table.double
r_star(int type)
Returns 'R*' which is derived from the table.
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Field Detail
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power
public final double power
- See Also:
- Constant Field Values
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b
public final double b
- See Also:
- Constant Field Values
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beta
public final double beta
- See Also:
- Constant Field Values
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darad
public final double darad
- See Also:
- Constant Field Values
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daeps
public final double daeps
- See Also:
- Constant Field Values
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Constructor Detail
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VanDerWaals
public VanDerWaals(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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alpha_i
public double alpha_i(int type)
Returns 'alpha-i' from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- alpha-i.
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n_i
public double n_i(int type)
Returns 'N-i' from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- N-i.
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a_i
public double a_i(int type)
Returns 'A-i' from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- A-i.
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g_i
public double g_i(int type)
Returns 'G-i' from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- G-i.
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da
public char da(int type)
Returns 'DA' from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- DA.
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r_star
public double r_star(int type)
Returns 'R*' which is derived from the table.- Parameters:
type
- The MMFF atom type.- Returns:
- R*.
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