diff --git a/src/main/org/openscience/cdk/modeling/builder3d/ForceFieldConfigurator.java b/src/main/org/openscience/cdk/modeling/builder3d/ForceFieldConfigurator.java index c675aafd47d..587ad48190c 100644 --- a/src/main/org/openscience/cdk/modeling/builder3d/ForceFieldConfigurator.java +++ b/src/main/org/openscience/cdk/modeling/builder3d/ForceFieldConfigurator.java @@ -24,7 +24,6 @@ */ package org.openscience.cdk.modeling.builder3d; -import java.io.IOException; import java.io.InputStream; import java.util.Iterator; import java.util.List; @@ -137,7 +136,18 @@ public void setForceFieldConfigurator(String ffname) throws CDKException { check=this.checkForceFieldType(ffname); ffName=ffname; if (ffName.equals("mm2")) { - setMM2Parameters(); + //logger.debug("ForceFieldConfigurator: open Force Field mm2"); + //f = new File(mm2File); + //readFile(f); + ins = this.getClass().getClassLoader().getResourceAsStream("org/openscience/cdk/modeling/forcefield/data/mm2.prm"); + //logger.debug("ForceFieldConfigurator: open Force Field mm2 ... READY"); + mm2 = new MM2BasedParameterSetReader(); + //logger.debug("ForceFieldConfigurator: mm2 set input stream ... READY"); + try{ + this.setMM2Parameters(); + }catch (Exception ex1){ + throw new CDKException("Problems with set MM2Parameters due to "+ex1.toString(), ex1); + } }else if (ffName.equals("mmff94") || !check) { //logger.debug("ForceFieldConfigurator: open Force Field mmff94"); //f = new File(mmff94File); @@ -176,23 +186,18 @@ public void setParameters(Map parameterset) { } /** - * Configure with MM2 parameters. - * - * @see MM2BasedParameterSetReader - * @throws CDKException unable to load MM2 parameters + * Sets the parameters attribute of the ForceFieldConfigurator object, default is mm2 force field */ @TestMethod("testSetMM2Parameters") public void setMM2Parameters() throws CDKException{ - try { - MM2BasedParameterSetReader mm2 = new MM2BasedParameterSetReader(); - mm2.readParameterSets(); - parameterSet = mm2.getParamterSet(); - atomTypes = mm2.getAtomTypes(); - } catch (Exception e) { - throw new CDKException("unable to read MM2 parameters", e); - } - } - + try{ + mm2.readParameterSets(); + }catch(Exception ex1){ + throw new CDKException("Problem within readParameterSets due to:"+ex1.toString(), ex1); + } + parameterSet = mm2.getParamterSet(); + atomTypes = mm2.getAtomTypes(); + } @TestMethod("testSetMMFF94Parameters") public void setMMFF94Parameters() throws Exception{ mmff94.readParameterSets();