MapQuant: massspec/deconvolve.h Source File

00001 #ifndef _DECONVOLVE_H_ 00002 #define _DECONVOLVE_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 00019 typedef struct 00020 { 00021 int size; 00022 float* moz; 00023 float* abu; 00024 00025 int * nc; 00026 float* amt; 00027 00028 float* curr; 00029 00030 int step; 00031 } Deconvolver; 00032 00033 extern int MAX_NO_CLUSTERS; 00034 #define DECONVOLVER_LOWER_BOUND 1 00035 #define DECONVOLVER_UPPER_BOUND 2 00036 00037 extern Byte DECONVOLVER_VERBOSE; 00038 extern Byte DECONVOLVER_BOUNDS_LOADED; 00039 extern int DECONVOLVER_MODE; 00040 00041 extern int NO_CHARGES; 00042 extern int** mzjBounds; 00043 extern float** mozBounds; 00044 00045 00046 enum {DECONVOLVER_MOZ, DECONVOLVER_MZJ}; 00047 00048 #define MQ_DECONVOLVING_STRING "---------------- DECONVOLVING PEAKGROUP ------------------\n" 00049 00050 00051 void Deconvolver_fprintMOZBounds(FILE* fp); 00052 int Deconvolver_init(int mode); 00053 void Deconvolver_release(); 00054 int Deconvolver_loadMOZBounds(); 00055 00056 // Find Best Carbon Fit Functions 00057 00076 int Deconvolver_findBestCarbonFitIteratively(float* array, int size, //input 00077 int c_begin, int c_end, // input 00078 int* min_carb, float* score, int* mip); //output 00079 00080 int Deconvolver_guessCarbonContent(float* array, int size, int c_begin, int c_end, float* score); 00081 00082 00083 00084 int FPeak2iArray_deconvolveCharge( FPeak2i* pArray, int nArray, 00085 IsotopicCluster* clusters, int* nClusters); 00086 00087 int PeakGroup_deconvolveCharge(PeakGroup* peak_group); 00088 00089 int** FPeak2iPointerArray_createAdjacencyMatrixByMZJ(FPeak2iPointer* pVertexArray, int nVertexArraySize); 00090 float** FPeak2iPointerArray_createAdjacencyMatrixByMOZ(FPeak2iPointer* pVertexArray, int nVertexArraySize); 00091 00092 int** FPeak2iArray_createAdjacencyMatrixByMZJ(FPeak2i* pVertexArray, int nVertexArraySize); 00093 float** FPeak2iArray_createAdjacencyMatrixByMOZ(FPeak2i* pVertexArray, int nVertexArraySize); 00094 00095 int** IntArray_createAdjacencyMatrix(int* pVertexArray, int nVertexArraySize); 00096 00097 00103 int IsotopicCluster_findBestCarbonFit(IsotopicCluster* ic); 00104 00105 int IsotopicCluster_findBestCarbonFitUsingResidualArray(IsotopicCluster* ic, float* res); 00106 00107 FPeak2i FPeak2i_createUsingIsotopicCluster(IsotopicCluster* ic, int nCurve); 00108 void FPeak2iArray_fillUsingIsotopicCluster(FPeak2i* pArray, int* nLastIndex, IsotopicCluster* ic, int nCurve); 00109 00110 // Deconvolve 00111 00112 int PeakGroup_deconvolveIsotopes (PeakGroup* peakgroup, 00113 Map2D* pMap, 00114 FPeak2i* pFPeaksOut, int nFPeaksOut, 00115 char* szCurve); 00116 00117 int PeakGroup_deconvolveIsotopes2(PeakGroup* peakgroup, 00118 Map2D* pMap, 00119 FPeak2i* pFPeaksOut, int nFPeaksOut, 00120 char* szCurve); 00121 00122 int PeakGroup_deconvolveIsotopes3(PeakGroup* peakgroup, 00123 Map2D* pMap, 00124 FPeak2i* pFPeaksOut, int nFPeaksOut, 00125 char* szCurve); 00126 00127 int PeakGroup_deconvolveIsotopes3_1( PeakGroup* peakgroup, 00128 Map2D* pMap, 00129 FPeak2i* pFPeaksOut, int nFPeaksOut); 00130 00131 int PeakGroup_deconvolveIsotopesWithoutFitting(PeakGroup* peakgroup); 00132 00133 int PeakGroup_deconvolveIsotopes5(PeakGroup* peakgroup, 00134 Map2D* pMap, 00135 FPeak2i* pFPeaksOut, int nFPeaksOut, 00136 char* szCurve); 00137 00138 00139 #endif 00140