MapQuant: massspec/ms_spectrum

00001 #ifndef _MS_SPECTRUM_TK_H_ 00002 #define _MS_SPECTRUM_TK_H_ 00003 00004 /* Copyright (c) Kyriacos Leptos and the President and Fellows of Harvard University 00005 Release Date: 2004-11-01 00006 Part of the MapQuant suite library "massspec.lib" 00007 */ 00008 00009 enum {MS_CENTROID, MS_PROFILE}; 00010 00011 struct MS_Spectrum 00012 { 00013 Point2f *peaks; 00014 float *moz; 00015 float *abu; 00016 int type; 00017 float RT; 00018 int scanNumber; 00019 int no_of_peaks; 00020 Experiment *expmnt; 00021 }; 00022 00023 typedef struct MS_Spectrum MS_Spectrum; 00024 00025 void MSSpectrum_alloc(MS_Spectrum* ms_sp, int size); 00026 int MSSpectrum_create(MS_Spectrum* mss, Point2f* dpeaks, int npeaks); 00027 00028 void MSSpectrum_init(MS_Spectrum* ms_sp); 00029 void MSSpectrum_initPeaks(MS_Spectrum* ms_sp); 00030 00031 void MSSpectrum_destroy(MS_Spectrum* ms_sp); 00032 00033 int (*MSSpectrum_loadFromRawFile)(MS_Spectrum* sp, Experiment* expmnt, int scanNumber); 00034 00035 int MSSpectrum_loadFromTextFile (MS_Spectrum* sp, char* specFile); 00036 int MSSpectrum_loadFromOpenRawMSArchive(MS_Spectrum* sp, Experiment* expmnt, int scanNumber); 00037 00038 int MSSpectrum_loadFromMQXML (MS_Spectrum* sp, Experiment* expmnt, int scanNumber); 00039 00040 float* MSSpectrum_getAbundanceFloatArrayWithLimitsAndWithZeroFill(MS_Spectrum* sp, float start_moz, float stop_moz, float start_zero, float stop_zero); 00041 00042 float* MSSpectrum_getMZArray(MS_Spectrum* sp); 00043 float* MSSpectrum_getMZArrayWithLimits(MS_Spectrum* sp, float start, float stop); 00044 00045 float* MSSpectrum_getAbundanceFloatArray(MS_Spectrum* sp); 00046 float* MSSpectrum_getAbundanceFloatArrayWithLimits(MS_Spectrum* sp, float start, float stop); 00047 float* MSSpectrum_getAbundanceFloatArrayWithLimitsAndWithZeroFill(MS_Spectrum* sp, float start_moz, float stop_moz, float start_zero, float stop_zero); 00048 00049 void MSSpectrum_fprint(FILE* fp, MS_Spectrum* mss); 00050 void MSSpectrum_fprintHeader(FILE *fp, MS_Spectrum* MS); 00051 void MSSpectrum_fprintNonZeros(FILE* fp, MS_Spectrum* mss); 00052 void MSSpectrum_print(MS_Spectrum* sp); 00053 00054 00055 #endif 00056

massspec/ms_spectrum_tk.h