Logo Search packages:      
Sourcecode: cdk version File versions  Download package

void org::openscience::cdk::modeling::builder3d::MM2BasedParameterSetReader::setvdWaals (  ) throws Exception [inline, private]

Read vdw radius, stored into the parameter set

Exceptions:
ExceptionDescription of the Exception

Definition at line 309 of file MM2BasedParameterSetReader.java.

Referenced by readParameterSets().

                                                 {
            List data = new Vector();
            st.nextToken();
            String sid = st.nextToken();
            String sradius = st.nextToken();
            String sepsi = st.nextToken();
            try {
                  double epsi = new Double(sepsi).doubleValue();
                  double radius = new Double(sradius).doubleValue();
                  data.add(new Double(radius));
                  data.add(new Double(epsi));

            } catch (NumberFormatException nfe) {
                  throw new IOException("VdWaalsTable.ReadvdWaals: " +
                              "Malformed Number");
            }
            key = "vdw" + sid;
            //if (parameterSet.containsKey(key)){System.out.println("KeyError: hasKey "+key);}
            parameterSet.put(key, data);
      }

Here is the caller graph for this function:


Generated by  Doxygen 1.6.0   Back to index