//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; }
//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); }