Package net.sf.jniinchi
Class JniInchiOutputStructure
- java.lang.Object
-
- net.sf.jniinchi.JniInchiStructure
-
- net.sf.jniinchi.JniInchiOutputStructure
-
public class JniInchiOutputStructure extends JniInchiStructure
Encapsulates output from InChI to structure conversion.
-
-
Field Summary
Fields Modifier and Type Field Description private java.lang.String
log
Log generated.private java.lang.String
message
Error/warning messages generated.private INCHI_RET
retStatus
Return status from conversion.private long[][]
warningFlags
Warning flags, see INCHIDIFF in inchicmp.h.
-
Constructor Summary
Constructors Constructor Description JniInchiOutputStructure(int ret, java.lang.String message, java.lang.String log, long w00, long w01, long w10, long w11)
JniInchiOutputStructure(INCHI_RET value)
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String
getLog()
Gets generated log.java.lang.String
getMessage()
Gets generated (error/warning) messages.INCHI_RET
getReturnStatus()
Gets return status from InChI process.long[][]
getWarningFlags()
Returns warning flags, see INCHIDIFF in inchicmp.h.protected void
setLog(java.lang.String log)
protected void
setMessage(java.lang.String message)
protected void
setRetStatus(INCHI_RET retStatus)
protected void
setWarningFlags(long[][] warningFlags)
protected void
setWarningFlags(long f00, long f01, long f10, long f11)
-
Methods inherited from class net.sf.jniinchi.JniInchiStructure
addAtom, addAtoms, addBond, addBonds, addStereo0D, getAtom, getAtomIndex, getBond, getNumAtoms, getNumBonds, getNumStereo0D, getStereo0D, getStereo0DIndex, setStructure
-
-
-
-
Field Detail
-
retStatus
private INCHI_RET retStatus
Return status from conversion.
-
message
private java.lang.String message
Error/warning messages generated.
-
log
private java.lang.String log
Log generated.
-
warningFlags
private long[][] warningFlags
Warning flags, see INCHIDIFF in inchicmp.h.
[x][y]:
x=0 → Reconnected if present in InChI otherwise Disconnected/Normal
x=1 → Disconnected layer if Reconnected layer is present
y=1 → Main layer or Mobile-H
y=0 → Fixed-H layer
-
-
Constructor Detail
-
JniInchiOutputStructure
public JniInchiOutputStructure(int ret, java.lang.String message, java.lang.String log, long w00, long w01, long w10, long w11)
-
JniInchiOutputStructure
public JniInchiOutputStructure(INCHI_RET value)
-
-
Method Detail
-
getReturnStatus
public INCHI_RET getReturnStatus()
Gets return status from InChI process. OKAY and WARNING indicate InChI has been generated, in all other cases InChI generation has failed.
-
getMessage
public java.lang.String getMessage()
Gets generated (error/warning) messages.
-
getLog
public java.lang.String getLog()
Gets generated log.
-
getWarningFlags
public long[][] getWarningFlags()
Returns warning flags, see INCHIDIFF in inchicmp.h.
[x][y]:
x=0 → Reconnected if present in InChI otherwise Disconnected/Normal
x=1 → Disconnected layer if Reconnected layer is present
y=1 → Main layer or Mobile-H
y=0 → Fixed-H layer
-
setLog
protected void setLog(java.lang.String log)
-
setMessage
protected void setMessage(java.lang.String message)
-
setRetStatus
protected void setRetStatus(INCHI_RET retStatus)
-
setWarningFlags
protected void setWarningFlags(long[][] warningFlags)
-
setWarningFlags
protected void setWarningFlags(long f00, long f01, long f10, long f11)
-
-