[Cdk-commits] CVS: cdk/org/openscience/cdk/structgen RandomGenerator.java,1.12,1.13

[Christoph S. <ste...@us...>]

Update of /cvsroot/cdk/cdk/org/openscience/cdk/structgen
In directory usw-pr-cvs1:/tmp/cvs-serv10208/org/openscience/cdk/structgen

Modified Files:
	RandomGenerator.java 
Log Message:
Added the class VicinitySampler that generates all possible constitutional
isomers that an be reached from a given structure by one Faulon mutation.

Index: RandomGenerator.java
===================================================================
RCS file: /cvsroot/cdk/cdk/org/openscience/cdk/structgen/RandomGenerator.java,v
retrieving revision 1.12
retrieving revision 1.13
diff -C2 -r1.12 -r1.13
*** RandomGenerator.java	26 Mar 2002 15:35:55 -0000	1.12
--- RandomGenerator.java	18 May 2002 15:29:37 -0000	1.13
***************
*** 326,341 ****
  	}
  
!  	protected boolean chemConstraintsOk(Molecule test)
!  	{
!  		for (int f = 0; f < test.getAtomCount(); f++)
!  		{
!  			if (test.getBondOrderSum(test.getAtomAt(f)) != correctBondOrderSums[f])
!  			{
!  				return false;
!  			}
!  		}
!  		return true;
!  	}
!  
  	/**
  	 * Analog of Math.max that returns the largest int value in an array of ints
--- 326,330 ----
  	}
  
! 
  	/**
  	 * Analog of Math.max that returns the largest int value in an array of ints
***************
*** 385,389 ****
  	{
  		this.molecule = mol;	
- 		initBondOrderSums(mol);
  	}
  
--- 374,377 ----
***************
*** 400,410 ****
  	}
  	
-  	protected void initBondOrderSums(Molecule mol)
-  	{	
-  		correctBondOrderSums = new int[mol.getAtomCount()];
-  		for (int f = 0; f < mol.getAtomCount(); f++)
-  		{
-  			correctBondOrderSums[f] = mol.getBondOrderSum(mol.getAtomAt(f));
-  		}
-  	}
  }
--- 388,390 ----