Package com.actelion.research.chem.io
Class Mol2FileParser
- java.lang.Object
-
- com.actelion.research.chem.io.AbstractParser
-
- com.actelion.research.chem.io.Mol2FileParser
-
public class Mol2FileParser extends AbstractParser
- Author:
- freyssj
-
-
Field Summary
Fields Modifier and Type Field Description static int
iAMPAC_CHARGES
static int
iDEL_RE
static int
iDICT_CHARGES
static int
iGAST_HUCK
static int
iGASTEIGER
static int
iGAUSS80_CHARGES
static int
iHUCKEL
static int
iMMFF94_CHARGES
static int
iMULLIKEN_CHARGES
static int
iNO_CHARGES
static int
iPULLMAN
static int
iUSER_CHARGES
-
Fields inherited from class com.actelion.research.chem.io.AbstractParser
errors, NEWLINE, optimize3D
-
-
Constructor Summary
Constructors Constructor Description Mol2FileParser()
-
Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static java.lang.String
getChargeType(int type)
java.util.List<Molecule3D>
loadGroup(java.lang.String fileName, java.io.Reader in, int from, int to)
static void
main(java.lang.String[] args)
void
save(Molecule3D mol, java.io.Writer writer)
void
save(java.util.List<Molecule3D> mols, int chargeType, java.io.Writer writer)
Writes also the partial chargesvoid
save(java.util.List<Molecule3D> mols, java.io.Writer writer)
If not subclassed, save the files separately-
Methods inherited from class com.actelion.research.chem.io.AbstractParser
convertDataToPrimitiveTypes, getErrors, is3D, isOptimize3D, load, load, load, loadGroup, loadGroup, save, save, setOptimize3D, writeL, writeR
-
-
-
-
Field Detail
-
iNO_CHARGES
public static final int iNO_CHARGES
- See Also:
- Constant Field Values
-
iDEL_RE
public static final int iDEL_RE
- See Also:
- Constant Field Values
-
iGASTEIGER
public static final int iGASTEIGER
- See Also:
- Constant Field Values
-
iGAST_HUCK
public static final int iGAST_HUCK
- See Also:
- Constant Field Values
-
iHUCKEL
public static final int iHUCKEL
- See Also:
- Constant Field Values
-
iPULLMAN
public static final int iPULLMAN
- See Also:
- Constant Field Values
-
iGAUSS80_CHARGES
public static final int iGAUSS80_CHARGES
- See Also:
- Constant Field Values
-
iAMPAC_CHARGES
public static final int iAMPAC_CHARGES
- See Also:
- Constant Field Values
-
iMULLIKEN_CHARGES
public static final int iMULLIKEN_CHARGES
- See Also:
- Constant Field Values
-
iDICT_CHARGES
public static final int iDICT_CHARGES
- See Also:
- Constant Field Values
-
iMMFF94_CHARGES
public static final int iMMFF94_CHARGES
- See Also:
- Constant Field Values
-
iUSER_CHARGES
public static final int iUSER_CHARGES
- See Also:
- Constant Field Values
-
-
Method Detail
-
getChargeType
public static java.lang.String getChargeType(int type)
-
loadGroup
public java.util.List<Molecule3D> loadGroup(java.lang.String fileName, java.io.Reader in, int from, int to) throws java.lang.Exception
- Specified by:
loadGroup
in classAbstractParser
- Throws:
java.lang.Exception
- See Also:
AbstractParser.loadGroup(String, java.io.Reader, int, int)
-
save
public void save(Molecule3D mol, java.io.Writer writer) throws java.lang.Exception
- Overrides:
save
in classAbstractParser
- Throws:
java.lang.Exception
-
save
public void save(java.util.List<Molecule3D> mols, java.io.Writer writer) throws java.lang.Exception
Description copied from class:AbstractParser
If not subclassed, save the files separately- Overrides:
save
in classAbstractParser
- Throws:
java.lang.Exception
-
save
public void save(java.util.List<Molecule3D> mols, int chargeType, java.io.Writer writer) throws java.lang.Exception
Writes also the partial charges- Parameters:
mols
-chargeType
-writer
-- Throws:
java.lang.Exception
-
main
public static void main(java.lang.String[] args) throws java.lang.Exception
- Throws:
java.lang.Exception
-
-