//分析执行
        public ipc.IPC.Results AnalysisCalc(AnalysisParameter oParameter)
        {
            ipc.IPC isotopePatternCalc = new ipc.IPC();
            ipc.IPC.Options option = new ipc.IPC.Options();

            option.parseChemFormulaAndAdd(oParameter.Formula);
            option.setFastCalc(oParameter.FastCalc);
            option.setPrintOutput(true);
            option.setBinPeaks(ipc.IPC.binningType.FIXED_BINNING);
            option.setCharge(oParameter.ValenceState);

            ipc.IPC.Results result = isotopePatternCalc.execute(option);
            return result;
        }
Beispiel #2
0
        //分析执行
        public ipc.IPC.Results AnalysisCalc(AnalysisParameter oParameter)
        {
            ipc.IPC         isotopePatternCalc = new ipc.IPC();
            ipc.IPC.Options option             = new ipc.IPC.Options();

            option.parseChemFormulaAndAdd(oParameter.Formula);
            option.setFastCalc(oParameter.FastCalc);
            option.setPrintOutput(true);
            option.setBinPeaks(ipc.IPC.binningType.FIXED_BINNING);
            option.setCharge(oParameter.ValenceState);

            ipc.IPC.Results result = isotopePatternCalc.execute(option);
            return(result);
        }