public FingerprintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "0";
}
else if (Convert.ToBoolean(ElementType & HasseNodeTypes.FRAGMENT)) // is fragment
{
// molecule = null;
hFingerprint = ChemObject.GetEmptyHasseFingerPrint();
hFingerprint.FromHex(StrMolecule);
base.size = hFingerprint.bitCount;
this.keystring = StrMolecule;
return;
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
hFingerprint = ChemObject.GetHasseFingerPrint();
base.size = hFingerprint.bitCount;
}
}
public FingerprintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "0";
}
else if (Convert.ToBoolean(ElementType & HasseNodeTypes.FRAGMENT)) // is fragment
{
// molecule = null;
hFingerprint = ChemObject.GetEmptyHasseFingerPrint();
hFingerprint.FromHex(StrMolecule);
base.size = hFingerprint.bitCount;
this.keystring = StrMolecule;
return;
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
hFingerprint = ChemObject.GetHasseFingerPrint();
base.size = hFingerprint.bitCount;
}
}
public bool HasNodeType(HasseNodeTypes NodeTypeToTestFor)
{
// use bitwise AND to see if bit of type in question is set
int tst = (int)(this.NodeType & NodeTypeToTestFor);
return(tst > 0);
}
public GraphNode(Subject _subject, HasseNodeTypes ElementType = HasseNodeTypes.REAL, string debugInfo = "") : base(ElementType, debugInfo)
{
ResidualAtomicRITEs = null;
AtomicRITEsAdded = false;
subject = _subject;
keystring = _subject.ToString();
size = 100;
}
public HasseNode(HasseNodeTypes Type, string debugInfo)
{
counterForID += 1;
ID = counterForID;
this.NodeType = Type;
if (debugInfo.Length == 0)
debugInfo = ID.ToString();
this.LabelText = debugInfo;
}
public HasseNode(HasseNodeTypes Type, string debugInfo)
{
counterForID += 1;
ID = counterForID;
this.NodeType = Type;
if (debugInfo.Length == 0)
{
debugInfo = ID.ToString();
}
this.LabelText = debugInfo;
}
public FingerPrintChemHasseNode(IndigoChemistry mol, HasseNodeTypes ElementType, HasseNodeCollection globalElementCollection, string debugInfo)
: base(ElementType, globalElementCollection, debugInfo)
{
if (ElementType == HasseNodeTypes.ROOT)
{
// molecule = null;
this.keyString = "";
return;
}
ChemObject = mol;
this.keyString = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
}
public StringHasseNode(string s, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
// TODO remove this check
if (s.Contains("**")) { throw new Exception("double stars"); }
if (string.IsNullOrEmpty(s) && (this.NodeType != HasseNode.HasseNodeTypes.ROOT ) )
throw new Exception("new empty string");
Debug.WriteLineIf(DEBUG_NEW, " created " + s);
// todo remove one of below
str = s;
keystring = s;
base.size = s.Length;
}
public ChemHasseNode(IndigoChemistry mol, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
if (ElementType == HasseNodeTypes.ROOT)
{
// molecule = null;
this.keystring = "{}";
return;
}
ChemObject = mol;
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
hFingerprint = ChemObject.GetHasseFingerPrint();
}
public ChemHasseNode(IndigoChemistry mol, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
if (ElementType == HasseNodeTypes.ROOT)
{
// molecule = null;
this.keystring = "{}";
return;
}
ChemObject = mol;
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
hFingerprint = ChemObject.GetHasseFingerPrint();
}
public FingerPrintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, HasseNodeCollection globalElementCollection, string debugInfo)
: base(ElementType, globalElementCollection, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keyString = "0";
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keyString = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
}
}
public ChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "{}";
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
hFingerprint = ChemObject.GetHasseFingerPrint();
}
}
public ChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "{}";
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
base.size = ChemObject.heavyAtomCount;
hFingerprint = ChemObject.GetHasseFingerPrint();
}
}
public StringHasseNode(string s, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
// TODO remove this check
if (s.Contains("**"))
{
throw new Exception("double stars");
}
if (string.IsNullOrEmpty(s) && (this.NodeType != HasseNode.HasseNodeTypes.ROOT))
{
throw new Exception("new empty string");
}
Debug.WriteLineIf(DEBUG_NEW, " created " + s);
// todo remove one of below
str = s;
keystring = s;
base.size = s.Length;
}
public bool HasNodeType(HasseNodeTypes NodeTypeToTestFor)
{
// use bitwise AND to see if bit of type in question is set
int tst = (int)(this.NodeType & NodeTypeToTestFor);
return (tst > 0);
}
public void AddNodeType(HasseNodeTypes NewNodeType)
{
/*set the bit corresponding to NewNodeType */
this.NodeType = this.NodeType | NewNodeType;
}
public void AddNodeType(HasseNodeTypes NewNodeType)
{ /*set the bit corresponding to NewNodeType */
this.NodeType = this.NodeType | NewNodeType;
}
