Class Atom
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.table.Atom
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- All Implemented Interfaces:
Searchable
public final class Atom extends java.lang.Object implements Searchable
Atom table, corresponds to the MMFFPROP.PAR parameters table provided in the MMFF literature. This table specifies the chemical, topological and geometrical properties associated with each of the MMFF atom types.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
arom(int type)
Returns the Arom bool of an atom given its MMFF type.int
aspec(int type)
Returns the ASPEC type of an atom given its MMFF type.int
crd(int type)
Returns the CRD type of an atom given its MMFF type.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.boolean
linear(int type)
Returns the linear bool of an atom given its MMFF type.int
mltb(int type)
Returns the MLTB type of an atom given its MMFF type.int
pilp(int type)
Returns the PILP type of an atom given its MMFF type.boolean
sbmb(int type)
Returns the SBMB type of an atom given its MMFF type.int
val(int type)
Returns the VAL type of an atom given its MMFF type.
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Constructor Detail
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Atom
public Atom(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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aspec
public int aspec(int type)
Returns the ASPEC type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The ASPEC value for the atom.
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crd
public int crd(int type)
Returns the CRD type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The CRD value for the atom.
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val
public int val(int type)
Returns the VAL type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The VAL type for the atom.
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pilp
public int pilp(int type)
Returns the PILP type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The PILP type for the atom.
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mltb
public int mltb(int type)
Returns the MLTB type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The MLTB type for the atom.
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arom
public boolean arom(int type)
Returns the Arom bool of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The Arom bool for the atom.
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linear
public boolean linear(int type)
Returns the linear bool of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The Linear bool for the atom.
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sbmb
public boolean sbmb(int type)
Returns the SBMB type of an atom given its MMFF type.- Parameters:
type
- The MMFF atom type of the atom.- Returns:
- The SBMB boolean for the atom.
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