libmqobject: ms_spectrum_tk.h Source File

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 "mqobjejct.lib" 
00007 */
00008 
00009 enum {MS_SPECTRUM_TYPE_CENTROID, MS_SPECTRUM_TYPE_PROFILE};
00010 
00011 struct MS_Spectrum
00012 {
00013     MQPoint2f           *peaks;
00014     float           *moz;
00015     float           *abu;           
00016     int             type;
00017     float           RT;
00018     int             scanNumber;
00019     int             no_of_peaks;
00020     MQExperiment        *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, MQPoint2f* 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_loadFromTextFile        (MS_Spectrum* sp, char* specFile);
00034 
00035 float* MSSpectrum_getAbundanceFloatArrayWithLimitsAndWithZeroFill(MS_Spectrum* sp, float start_moz, float stop_moz, float start_zero, float stop_zero);
00036 
00037 float* MSSpectrum_getMZArray(MS_Spectrum* sp);
00038 float* MSSpectrum_getMZArrayWithLimits(MS_Spectrum* sp, float start, float stop);
00039 
00040 float*  MSSpectrum_getAbundanceFloatArray(MS_Spectrum* sp);
00041 float*  MSSpectrum_getAbundanceFloatArrayWithLimits(MS_Spectrum* sp, float start, float stop);
00042 float*  MSSpectrum_getAbundanceFloatArrayWithLimitsAndWithZeroFill(MS_Spectrum* sp, float start_moz, float stop_moz, float start_zero, float stop_zero);
00043 
00044 void MSSpectrum_fprint(FILE* fp, MS_Spectrum* mss);
00045 void MSSpectrum_fprintHeader(FILE *fp, MS_Spectrum* MS);
00046 void MSSpectrum_fprintNonZeros(FILE* fp, MS_Spectrum* mss);
00047 void MSSpectrum_print(MS_Spectrum* sp);
00048 
00049 
00050 #endif
00051