/usr/include/libmstoolkit/mzParser.h

/*
	mzParser - This distribution contains novel code
	and publicly available open source utilities. The novel code is
	open source under the FreeBSD License, please see LICENSE file
	for detailed information.

	Copyright (C) 2011, Mike Hoopmann, Institute for Systems Biology
	Version 1.0, January 4, 2011.
	Version 1.1, March 14, 2012.

	Additional code/libraries obtained from:

	X!Tandem 2010.12.01: http://thegpm.org/

	Copyright and license information for these free utilities are
	provided in the LICENSE file. Note that many changes were made
	to the code adapted from X!Tandem.
*/

#ifndef _MZPARSER_H
#define _MZPARSER_H

//------------------------------------------------
// Standard libraries
//------------------------------------------------
#include <vector>
#include <map>
#include <stdio.h>
#include <iostream>
#include <string>
#include <string.h>
#include "expat.h"
#include "zlib.h"
#include "MSNumpress.hpp"

#ifdef MZP_MZ5
#include "hdf5.h"
#include "H5Cpp.h"
#endif

using namespace std;

#ifdef MZP_MZ5
using namespace H5;
#endif

//------------------------------------------------
// MACROS
//------------------------------------------------

//#define OSX				// to compile with cc on Macintosh OSX
//#define OSX_TIGER // use with OSX if OSX Tiger is being used
//#define OSX_INTEL // compile with cc on Macintosh OSX on Intel-style processors
//#define GCC				// to compile with gcc (or g++) on LINUX
//#define __LINUX__				// to compile with gcc (or g++) on LINUX
//#define _MSC_VER	// to compile with Microsoft Studio

#define XMLCLASS		
#ifndef XML_STATIC
#define XML_STATIC	// to statically link the expat libraries
#endif

//For Windows
#ifdef _MSC_VER
#define __inline__ _inline
typedef _int64  __int64_t;
typedef unsigned _int32 uint32_t;
typedef unsigned _int64 uint64_t;
typedef __int64 f_off;
#define mzpfseek(h,p,o) _fseeki64(h,p,o)
#define mzpftell(h) _ftelli64(h)
#define mzpatoi64(h) _atoi64(h)
#endif

//For Windows
#ifdef __MINGW__
#undef GCC
typedef __int64 f_off;
#define __int64_t int64_t
#define mzpfseek(h,p,o) fseeko64(h,p,o)
#define mzpftell(h) ftello64(h)
#define mzpatoi64(h) _atoi64(h)
#include <stdexcept>
#endif

#if defined(GCC) || defined(__LINUX__)
#include <stdint.h>
#include <stdexcept>
#ifndef _LARGEFILE_SOURCE
#error "need to define _LARGEFILE_SOURCE!!"
#endif    /* end _LARGEFILE_SOURCE */
#if _FILE_OFFSET_BITS<64
#error "need to define _FILE_OFFSET_BITS=64"
#endif

typedef off_t f_off;
#define mzpfseek(h,p,o) fseeko(h,p,o)
#define mzpftell(h) ftello(h)
#define mzpatoi64(h) atoll(h)
#endif

#ifdef OSX
#define __inline__ inline
#ifndef OSX_TIGER
#define __int64_t int64_t
#endif
#endif

// this define for the INTEL-based OSX platform is untested and may not work
#ifdef OSX_INTEL
#define __inline__ inline
#endif

// this define should work for most LINUX and UNIX platforms



//------------------------------------------------
// mzMLParser structures, definitions, and enums
//------------------------------------------------
//specDP (Spectrum Data Point) is the basic content element of a mass spectrum.
typedef struct specDP{
	double mz;
	double intensity;
} specDP;

typedef struct TimeIntensityPair{
	double time;
	double intensity;
} TimeIntensityPair;

enum enumActivation {
	none=0,
	CID=1,
	HCD=2,
	ETD=3,
	ETDSA=4,
	ECD=5,
};



//------------------------------------------------
// mzMLParser classes
//------------------------------------------------
//For holding mzML and mzXML indexes
class cindex	{
public:

  static int compare (const void* a, const void* b) {
    if( *(int*)a < *(int*)b ) return -1;
    if( *(int*)a > *(int*)b ) return 1;
    return 0;
  }

	int scanNum;
	string idRef;
	f_off offset;
};



//For instrument information
class instrumentInfo {
public:
	string analyzer;
	string detector;
	string id;
	string ionization;
	string manufacturer;
	string model;
	instrumentInfo(){
		analyzer="";
		detector="";
		id="";
		ionization="";
		manufacturer="";
		model="";
	}
	void clear(){
		analyzer="";
		detector="";
		id="";
		ionization="";
		manufacturer="";
		model="";
	}
};

class BasicSpectrum	{
public:

	//Constructors & Destructors
	BasicSpectrum();
	BasicSpectrum(const BasicSpectrum& s);
	~BasicSpectrum();

	//Operator overloads
	BasicSpectrum& operator=(const BasicSpectrum& s);
	specDP& operator[ ](const unsigned int index);

	//Modifiers
	void addDP(specDP dp);
	void clear();
	void setActivation(int a);
	void setBasePeakIntensity(double d);
	void setBasePeakMZ(double d);
	void setCentroid(bool b);
	void setCollisionEnergy(double d);
	void setCompensationVoltage(double d);
	void setFilterLine(char* str);
	void setHighMZ(double d);
	void setIDString(char* str);
	void setLowMZ(double d);
	void setMSLevel(int level);
	void setPeaksCount(int i);
	void setPositiveScan(bool b);
	void setPrecursorCharge(int z);
	void setPrecursorIntensity(double d);
  void setPrecursorMonoMZ(double mz);
	void setPrecursorMZ(double mz);
	void setPrecursorScanNum(int i);
	void setRTime(float t);
	void setScanIndex(int num);
	void setScanNum(int num);
	void setTotalIonCurrent(double d);

	//Accessors
	int						getActivation();
	double				getBasePeakIntensity();
	double				getBasePeakMZ();
	bool					getCentroid();
	double				getCollisionEnergy();
	double				getCompensationVoltage();
	int					  getFilterLine(char* str);
	double				getHighMZ();
	int						getIDString(char* str);
	double				getLowMZ();
	int						getMSLevel();
	int						getPeaksCount();
	bool					getPositiveScan();
	int						getPrecursorCharge();
	double				getPrecursorIntensity();
  double        getPrecursorMonoMZ();
	double				getPrecursorMZ();
	int						getPrecursorScanNum();
	float					getRTime(bool min=true);
	int						getScanIndex();
	int						getScanNum();
	double				getTotalIonCurrent();
	unsigned int	size();

protected:

	//Data Members (protected)
	int							activation;
	double					basePeakIntensity;
	double					basePeakMZ;
	bool						centroid;
	double					collisionEnergy;
	double					compensationVoltage;	//FAIMS compensation voltage
	char					  filterLine[128];
	double					highMZ;
	char						idString[128];
	double					lowMZ;
	int							msLevel;
	int							peaksCount;
	bool						positiveScan;
	int							precursorCharge;			//Precursor ion charge; 0 if no precursor or unknown
	double					precursorIntensity;		//Precursor ion intensity; 0 if no precursor or unknown
  double          precursorMonoMZ;      //Might be reported in Thermo data
	double					precursorMZ;					//Precursor ion m/z value; 0 if no precursor or unknown
	int							precursorScanNum;			//Precursor scan number; 0 if no precursor or unknown
	float						rTime;								//always stored in minutes
	int							scanIndex;						//when scan numbers aren't enough, there are indexes (start at 1)
	int							scanNum;							//identifying scan number
	double					totalIonCurrent;
	vector<specDP>	vData;								//Spectrum data points
	   
};

class BasicChromatogram	{
public:

	//Constructors & Destructors
	BasicChromatogram();
	BasicChromatogram(const BasicChromatogram& c);
	~BasicChromatogram();

	//Operator overloads
	BasicChromatogram& operator=(const BasicChromatogram& c);
	TimeIntensityPair& operator[ ](const unsigned int index);

	//Modifiers
	void addTIP(TimeIntensityPair tip);
	void clear();
	void setIDString(char* str);

	//Accessors
	vector<TimeIntensityPair>&	getData();
	int													getIDString(char* str);
	unsigned int								size();

protected:

	//Data Members (protected)
	char												idString[128];
	vector<TimeIntensityPair>		vData;					//Chromatogram data points
	   
};

//------------------------------------------------
// Random access gz (zran from zlib source code)
//------------------------------------------------
#define SPAN 1048576L       // desired distance between access points
#define WINSIZE 32768U      // sliding window size
#define CHUNK 32768         // file input buffer size
#define READCHUNK 16384

// access point entry 
typedef struct point {
	f_off out;          // corresponding offset in uncompressed data 
	f_off in;           // offset in input file of first full byte
	int bits;           // number of bits (1-7) from byte at in - 1, or 0
	unsigned char window[WINSIZE];  // preceding 32K of uncompressed data
} point;

// access point list 
typedef struct gz_access {
	int have;           // number of list entries filled in 
	int size;           // number of list entries allocated 
	point *list; // allocated list
} gz_access;

class Czran{
public:

	Czran();
	~Czran();

	void free_index();
	gz_access *addpoint(int bits, f_off in, f_off out, unsigned left, unsigned char *window);
	int build_index(FILE *in, f_off span);
	int build_index(FILE *in, f_off span, gz_access **built);
	int extract(FILE *in, f_off offset, unsigned char *buf, int len);
	int extract(FILE *in, f_off offset);
	f_off getfilesize();

protected:
private:
	gz_access* index;
	
	unsigned char* buffer;
	f_off bufferOffset;
	int bufferLen;

	unsigned char* lastBuffer;
	f_off lastBufferOffset;
	int lastBufferLen;

	f_off fileSize;

};



//------------------------------------------------
// X!Tandem borrowed headers
//------------------------------------------------

int b64_decode_mio (char *dest, char *src, size_t size);

class mzpSAXHandler{
public:

	//  SAXHandler constructors and destructors
	mzpSAXHandler();
	virtual ~mzpSAXHandler();

	//  SAXHandler eXpat event handlers
	virtual void startElement(const XML_Char *el, const XML_Char **attr);
	virtual void endElement(const XML_Char *el);
	virtual void characters(const XML_Char *s, int len);

	//  SAXHandler Parsing functions.
	bool open(const char* fileName);
	bool parse();
	bool parseOffset(f_off offset);
	void setGZCompression(bool b);

	inline void setFileName(const char* fileName) {
		m_strFileName = fileName;
	}

	//  SAXHandler helper functions
	inline bool isElement(const char *n1, const XML_Char *n2)
	{	return (strcmp(n1, n2) == 0); }

	inline bool isAttr(const char *n1, const XML_Char *n2)
	{	return (strcmp(n1, n2) == 0); }

	inline const char* getAttrValue(const char* name, const XML_Char **attr) {
		for (int i = 0; attr[i]; i += 2) {
			if (isAttr(name, attr[i])) return attr[i + 1];
		}
		return "";
	}

protected:

	XML_Parser m_parser;
	string  m_strFileName;
	bool m_bStopParse;
	bool m_bGZCompression;

	FILE* fptr;
	Czran gzObj;

};

class mzpSAXMzmlHandler : public mzpSAXHandler {
public:
	mzpSAXMzmlHandler(BasicSpectrum* bs);
	mzpSAXMzmlHandler(BasicSpectrum* bs, BasicChromatogram* bc);
	~mzpSAXMzmlHandler();

	//  Overrides of SAXHandler functions
	void startElement(const XML_Char *el, const XML_Char **attr);
	void endElement(const XML_Char *el);
	void characters(const XML_Char *s, int len);

	//  SAXMzmlHandler public functions
	vector<cindex>*					getChromatIndex();
	f_off										getIndexOffset();
	vector<instrumentInfo>*	getInstrument();
	int											getPeaksCount();
	vector<cindex>*					getSpecIndex();
	int											highChromat();
	int											highScan();
	bool										load(const char* fileName);
	int											lowScan();
	bool										readChromatogram(int num=-1);
	bool										readHeader(int num=-1);
	bool										readSpectrum(int num=-1);
	
protected:

private:

	//  mzpSAXMzmlHandler subclasses
	class cvParam	{
	public:
		string refGroupName;
		string name;
		string accession;
		string value;
		string unitAccession;
		string unitName;
	};

	//  mzpSAXMzmlHandler private functions
	void	processData();
	void	processCVParam(const char* name, const char* accession, const char* value, const char* unitName="0", const char* unitAccession="0");
	void	pushChromatogram();
	void	pushSpectrum();	// Load current data into pvSpec, may have to guess charge
	f_off readIndexOffset();
	void	stopParser();

	//  mzpSAXMzmlHandler Base64 conversion functions
  void decode(vector<double>& d);
	//void decode32(vector<double>& d);
	//void decode64(vector<double>& d);
	//void decompress32(vector<double>& d);
	//void decompress64(vector<double>& d);
	unsigned long dtohl(uint32_t l, bool bNet);
	uint64_t dtohl(uint64_t l, bool bNet);

	//  mzpSAXMzmlHandler Flags indicating parser is inside a particular tag.
	bool m_bInIndexedMzML;
	bool m_bInRefGroup;
	bool m_bInmzArrayBinary;
	bool m_bInintenArrayBinary;
	bool m_bInSpectrumList;
	bool m_bInChromatogramList;
	bool m_bInIndexList;

	//  mzpSAXMzmlHandler procedural flags.
	bool m_bChromatogramIndex;
	bool m_bHeaderOnly;
	bool m_bLowPrecision;
	bool m_bNetworkData;	// i.e. big endian
  bool m_bNumpressLinear;
  bool m_bNumpressPic;
  bool m_bNumpressSlof;
	bool m_bNoIndex;
	bool m_bSpectrumIndex;
  bool m_bZlib;
  int  m_iDataType;   //0=unspecified, 1=32-bit float, 2=64-bit float
  bool m_bIndexSorted;
	//  mzpSAXMzmlHandler index data members.
	vector<cindex>		m_vIndex;
	cindex						curIndex;
	int								posIndex;
	f_off							indexOffset;

	vector<cindex>		m_vChromatIndex;
	cindex						curChromatIndex;
	int								posChromatIndex;

	//  mzpSAXMzmlHandler data members.
	BasicChromatogram*			chromat;
	string									m_ccurrentRefGroupName;
	long										m_encodedLen;					  // For compressed data
	instrumentInfo					m_instrument;
	int											m_peaksCount;						// Count of peaks in spectrum
	vector<cvParam>					m_refGroupCvParams;
	int											m_scanSPECCount;
	int											m_scanIDXCount;
	int											m_scanPRECCount;
	double									m_startTime;						//in minutes
	double									m_stopTime;							//in minutes
	string									m_strData;							// For collecting character data.
	vector<instrumentInfo>	m_vInstrument;
	BasicSpectrum*					spec;
	vector<double>					vdI;
	vector<double>					vdM;										// Peak list vectors (masses and charges)

};

class mzpSAXMzxmlHandler : public mzpSAXHandler {
public:
	mzpSAXMzxmlHandler(BasicSpectrum* bs);
	mzpSAXMzxmlHandler(BasicSpectrum* bs, BasicChromatogram* bc);
	~mzpSAXMzxmlHandler();

	//  Overrides of SAXHandler functions
	void startElement(const XML_Char *el, const XML_Char **attr);
	void endElement(const XML_Char *el);
	void characters(const XML_Char *s, int len);

	//  mzpSAXMzxmlHandler public functions
	vector<cindex>*	getIndex();
	f_off						getIndexOffset();
	instrumentInfo	getInstrument();
	int							getPeaksCount();
	int							highScan();
	bool						load(const char* fileName);
	int							lowScan();
	bool						readChromat(int num=-1);
	bool						readHeader(int num=-1);
	bool						readSpectrum(int num=-1);
	
protected:

private:

	//  mzpSAXMzxmlHandler private functions
	void	pushSpectrum();	// Load current data into pvSpec, may have to guess charge
	f_off readIndexOffset();
	void	stopParser();

	//  mzpSAXMzxmlHandler Base64 conversion functions
	void decode32();
	void decode64();
	void decompress32();
	void decompress64();
	unsigned long dtohl(uint32_t l, bool bNet);
	uint64_t dtohl(uint64_t l, bool bNet);

	//  mzpSAXMzxmlHandler Flags indicating parser is inside a particular tag.
	bool m_bInDataProcessing;
	bool m_bInIndex;
	bool m_bInMsInstrument;
	bool m_bInMsRun;
	bool m_bInPeaks;
	bool m_bInPrecursorMz;
	bool m_bInScan;

	//  mzpSAXMzxmlHandler procedural flags.
	bool m_bCompressedData;
	bool m_bHeaderOnly;
	bool m_bLowPrecision;
	bool m_bNetworkData;	// i.e. big endian
	bool m_bNoIndex;
	bool m_bScanIndex;
	bool m_bIndexSorted;
	//  mzpSAXMzxmlHandler index data members.
	vector<cindex>		m_vIndex;
	cindex						curIndex;
	int								posIndex;
	f_off							indexOffset;

	//  mzpSAXMzxmlHandler data members.
	uLong										m_compressLen;	// For compressed data
	instrumentInfo					m_instrument;
	int											m_peaksCount;		// Count of peaks in spectrum
	string									m_strData;			// For collecting character data.
	vector<instrumentInfo>	m_vInstrument;
	BasicSpectrum*					spec;
	vector<double>					vdI;
	vector<double>					vdM;						// Peak list vectors (masses and charges)

};

//------------------------------------------------
// mz5 Support
//------------------------------------------------

#ifdef MZP_MZ5

//mz5 constants
#define CVL 128
#define USRVL 128
#define USRNL 256
#define USRTL 64

static unsigned short MZ5_FILE_MAJOR_VERSION = 0;
static unsigned short MZ5_FILE_MINOR_VERSION = 9;

//forward declarations
class mzpMz5Config;

enum MZ5DataSets {
	ControlledVocabulary,
	FileContent,
	Contact,
	CVReference,
	CVParam,
	UserParam,
	RefParam,
	ParamGroups,
	SourceFiles,
	Samples,
	Software,
	ScanSetting,
	InstrumentConfiguration,
	DataProcessing,
	Run,
	SpectrumMetaData,
	SpectrumBinaryMetaData,
	SpectrumIndex,
	SpectrumMZ,
	SpectrumIntensity,
	ChromatogramMetaData,
	ChromatogramBinaryMetaData,
	ChromatogramIndex,
	ChromatogramTime,
	ChromatogramIntensity,
	FileInformation
};

enum SpectrumLoadPolicy {
	SLP_InitializeAllOnCreation,
	SLP_InitializeAllOnFirstCall
};

enum ChromatogramLoadPolicy {
	CLP_InitializeAllOnCreation,
	CLP_InitializeAllOnFirstCall
};

struct FileInformationMZ5Data	{
	unsigned short majorVersion;
	unsigned short minorVersion;
	unsigned short didFiltering;
	unsigned short deltaMZ;
	unsigned short translateInten;
};
	
struct FileInformationMZ5: public FileInformationMZ5Data {
	FileInformationMZ5();
	FileInformationMZ5(const FileInformationMZ5&);
	FileInformationMZ5(const mzpMz5Config&);
	~FileInformationMZ5();
	FileInformationMZ5& operator=(const FileInformationMZ5&);
	void init(const unsigned short majorVersion, const unsigned short minorVersion, const unsigned didFiltering, const unsigned deltaMZ, const unsigned translateInten);
	static CompType getType();
};

struct ContVocabMZ5Data	{
	char* uri;
	char* fullname;
	char* id;
	char* version;
};

struct ContVocabMZ5: public ContVocabMZ5Data {
	ContVocabMZ5();
	ContVocabMZ5(const string& uri, const string& fullname, const string& id, const string& version);
	ContVocabMZ5(const char* uri, const char* fullname, const char* id, const char* version);
	ContVocabMZ5(const ContVocabMZ5&);
	ContVocabMZ5& operator=(const ContVocabMZ5&);
	~ContVocabMZ5();
	void init(const string&, const string&, const string&, const string&);
	static CompType getType();
};

struct CVRefMZ5Data {
	char* name;
	char* prefix;
	unsigned long accession;
};

struct CVRefMZ5: public CVRefMZ5Data {
	CVRefMZ5();
	CVRefMZ5(const CVRefMZ5&);
	CVRefMZ5& operator=(const CVRefMZ5&);
	~CVRefMZ5();
	void init(const char* name, const char* prefix,	const unsigned long accession);
	static CompType getType();
};

struct UserParamMZ5Data {
	char name[USRNL];
	char value[USRVL];
	char type[USRTL];
	unsigned long unitCVRefID;
};

struct UserParamMZ5: public UserParamMZ5Data {
	UserParamMZ5();
	UserParamMZ5(const UserParamMZ5&);
	UserParamMZ5& operator=(const UserParamMZ5&);
	~UserParamMZ5();
	void init(const char* name, const char* value, const char* type, const unsigned long urefid);
	static CompType getType();
};

struct CVParamMZ5Data {
	char value[CVL];
	unsigned long typeCVRefID;
	unsigned long unitCVRefID;
};

struct CVParamMZ5: public CVParamMZ5Data {
	CVParamMZ5();
	CVParamMZ5(const CVParamMZ5&);
	CVParamMZ5& operator=(const CVParamMZ5&);
	~CVParamMZ5();
	void init(const char* value, const unsigned long& cvrefid, const unsigned long& urefid);
	static CompType getType();
};

struct RefMZ5Data {
	unsigned long refID;
};

struct RefMZ5: public RefMZ5Data {
	RefMZ5();
	RefMZ5(const RefMZ5&);
	RefMZ5& operator=(const RefMZ5&);
	~RefMZ5();
	static CompType getType();
};

struct RefListMZ5Data {
	size_t len;
	RefMZ5* list;
};

struct RefListMZ5: RefListMZ5Data {
	RefListMZ5();
	RefListMZ5(const RefListMZ5&);
	RefListMZ5& operator=(const RefListMZ5&);
	~RefListMZ5();
	void init(const RefMZ5* list, const size_t len);
	static VarLenType getType();
};

struct ParamListMZ5Data {
	unsigned long cvParamStartID;
	unsigned long cvParamEndID;
	unsigned long userParamStartID;
	unsigned long userParamEndID;
	unsigned long refParamGroupStartID;
	unsigned long refParamGroupEndID;
};

struct ParamListMZ5: ParamListMZ5Data {
	ParamListMZ5();
	ParamListMZ5(const ParamListMZ5&);
	ParamListMZ5& operator=(const ParamListMZ5&);
	~ParamListMZ5();
	void init(const unsigned long cvstart, const unsigned long cvend, const unsigned long usrstart, const unsigned long usrend, const unsigned long refstart, const unsigned long refend);
	static CompType getType();
};

struct ParamGroupMZ5 {
	char* id;
	ParamListMZ5 paramList;
	ParamGroupMZ5();
	ParamGroupMZ5(const ParamGroupMZ5&);
	ParamGroupMZ5& operator=(const ParamGroupMZ5&);
	~ParamGroupMZ5();
	void init(const ParamListMZ5& params, const char* id);
	static CompType getType();
};

struct SourceFileMZ5 {
	char* id;
	char* location;
	char* name;
	ParamListMZ5 paramList;
	SourceFileMZ5();
	SourceFileMZ5(const SourceFileMZ5&);
	SourceFileMZ5& operator=(const SourceFileMZ5&);
	~SourceFileMZ5();
	void init(const ParamListMZ5& params, const char* id, const char* location, const char* name);
	static CompType getType();
};

struct SampleMZ5 {
	char* id;
	char* name;
	ParamListMZ5 paramList;
	SampleMZ5();
	SampleMZ5(const SampleMZ5&);
	SampleMZ5& operator=(const SampleMZ5&);
	~SampleMZ5();
	void init(const ParamListMZ5& params, const char* id, const char* name);
	static CompType getType();
};

struct SoftwareMZ5 {
	char* id;
	char* version;
	ParamListMZ5 paramList;
	SoftwareMZ5();
	SoftwareMZ5(const SoftwareMZ5&);
	SoftwareMZ5& operator=(const SoftwareMZ5&);
	~SoftwareMZ5();
	void init(const ParamListMZ5& params, const char* id, const char* version);
	static CompType getType();
};

struct ParamListsMZ5 {
	size_t len;
	ParamListMZ5* lists;
	ParamListsMZ5();
	ParamListsMZ5(const ParamListsMZ5&);
	ParamListsMZ5& operator=(const ParamListsMZ5&);
	~ParamListsMZ5();
	void init(const ParamListMZ5* list, const size_t len);
	static VarLenType getType();
};

struct ScanSettingMZ5 {
	char* id;
	ParamListMZ5 paramList;
	RefListMZ5 sourceFileIDs;
	ParamListsMZ5 targetList;
	ScanSettingMZ5();
	ScanSettingMZ5(const ScanSettingMZ5&);
	ScanSettingMZ5& operator=(const ScanSettingMZ5&);
	~ScanSettingMZ5();
	void init(const ParamListMZ5& params, const RefListMZ5& refSourceFiles, const ParamListsMZ5 targets, const char* id);
	static CompType getType();
};

struct ComponentMZ5 {
	ParamListMZ5 paramList;
	unsigned long order;
	ComponentMZ5();
	ComponentMZ5(const ComponentMZ5&);
	ComponentMZ5& operator=(const ComponentMZ5&);
	~ComponentMZ5();
	void init(const ParamListMZ5&, const unsigned long order);
	static CompType getType();
};

struct ComponentListMZ5 {
	size_t len;
	ComponentMZ5* list;
	ComponentListMZ5();
	ComponentListMZ5(const ComponentListMZ5&);
	ComponentListMZ5(const vector<ComponentMZ5>&);
	ComponentListMZ5& operator=(const ComponentListMZ5&);
	~ComponentListMZ5();
	void init(const ComponentMZ5*, const size_t&);
	static VarLenType getType();
};

struct ComponentsMZ5 {
	ComponentListMZ5 sources;
	ComponentListMZ5 analyzers;
	ComponentListMZ5 detectors;
	ComponentsMZ5();
	ComponentsMZ5(const ComponentsMZ5&);
	ComponentsMZ5& operator=(const ComponentsMZ5&);
	~ComponentsMZ5();
	void init(const ComponentListMZ5& sources, const ComponentListMZ5& analyzers,	const ComponentListMZ5& detectors);
	static CompType getType();
};

struct InstrumentConfigurationMZ5 {
	char* id;
	ParamListMZ5 paramList;
	ComponentsMZ5 components;
	RefMZ5 scanSettingRefID;
	RefMZ5 softwareRefID;
	InstrumentConfigurationMZ5();
	InstrumentConfigurationMZ5(const InstrumentConfigurationMZ5&);
	InstrumentConfigurationMZ5& operator=(const InstrumentConfigurationMZ5&);
	~InstrumentConfigurationMZ5();
	void init(const ParamListMZ5& params, const ComponentsMZ5& components, const RefMZ5& refScanSetting, const RefMZ5& refSoftware, const char* id);
	static CompType getType();
};

struct ProcessingMethodMZ5 {
	ParamListMZ5 paramList;
	RefMZ5 softwareRefID;
	unsigned long order;
	ProcessingMethodMZ5();
	ProcessingMethodMZ5(const ProcessingMethodMZ5&);
	ProcessingMethodMZ5& operator=(const ProcessingMethodMZ5&);
	~ProcessingMethodMZ5();
	void init(const ParamListMZ5& params, const RefMZ5& refSoftware, const unsigned long order);
	static CompType getType();
};

struct ProcessingMethodListMZ5 {
	size_t len;
	ProcessingMethodMZ5* list;
	ProcessingMethodListMZ5();
	ProcessingMethodListMZ5(const ProcessingMethodListMZ5&);
	ProcessingMethodListMZ5& operator=(const ProcessingMethodListMZ5&);
	~ProcessingMethodListMZ5();
	void init(const ProcessingMethodMZ5* list, const size_t len);
	static VarLenType getType();
};

struct DataProcessingMZ5	{
	char* id;
	ProcessingMethodListMZ5 processingMethodList;
	DataProcessingMZ5();
	DataProcessingMZ5(const DataProcessingMZ5&);
	DataProcessingMZ5& operator=(const DataProcessingMZ5&);
	~DataProcessingMZ5();
	void init(const ProcessingMethodListMZ5&, const char* id);
	static CompType getType();
};

struct PrecursorMZ5	{
	char* externalSpectrumId;
	ParamListMZ5 activation;
	ParamListMZ5 isolationWindow;
	ParamListsMZ5 selectedIonList;
	RefMZ5 spectrumRefID;
	RefMZ5 sourceFileRefID;
	PrecursorMZ5();
	PrecursorMZ5(const PrecursorMZ5&);
	PrecursorMZ5& operator=(const PrecursorMZ5&);
	~PrecursorMZ5();
	void init(const ParamListMZ5& activation,	const ParamListMZ5& isolationWindow, const ParamListsMZ5 selectedIonList, const RefMZ5& refSpectrum, const RefMZ5& refSourceFile, const char* externalSpectrumId);
	static CompType getType();
};

struct PrecursorListMZ5 {
	size_t len;
	PrecursorMZ5* list;
	PrecursorListMZ5();
	PrecursorListMZ5(const PrecursorListMZ5&);
	PrecursorListMZ5& operator=(const PrecursorListMZ5&);
	~PrecursorListMZ5();
	void init(const PrecursorMZ5*, const size_t len);
	static VarLenType getType();
};

struct ChromatogramMZ5 {
	char* id;
	ParamListMZ5 paramList;
	PrecursorMZ5 precursor;
	ParamListMZ5 productIsolationWindow;
	RefMZ5 dataProcessingRefID;
	unsigned long index;
	ChromatogramMZ5();
	ChromatogramMZ5(const ChromatogramMZ5&);
	ChromatogramMZ5& operator=(const ChromatogramMZ5&);
	~ChromatogramMZ5();
	void init(const ParamListMZ5& params, const PrecursorMZ5& precursor, const ParamListMZ5& productIsolationWindow, const RefMZ5& refDataProcessing, const unsigned long index, const char* id);
	static CompType getType();
};

struct ScanMZ5 {
	char* externalSpectrumID;
	ParamListMZ5 paramList;
	ParamListsMZ5 scanWindowList;
	RefMZ5 instrumentConfigurationRefID;
	RefMZ5 sourceFileRefID;
	RefMZ5 spectrumRefID;
	ScanMZ5();
	ScanMZ5(const ScanMZ5&);
	ScanMZ5& operator=(const ScanMZ5&);
	~ScanMZ5();
	void init(const ParamListMZ5& params, const ParamListsMZ5& scanWindowList, const RefMZ5& refInstrument, const RefMZ5& refSourceFile, const RefMZ5& refSpectrum, const char* externalSpectrumID);
	static CompType getType();
};

struct ScanListMZ5 {
	size_t len;
	ScanMZ5* list;
	ScanListMZ5();
	ScanListMZ5(const ScanListMZ5&);
	ScanListMZ5(const vector<ScanMZ5>&);
	ScanListMZ5& operator=(const ScanListMZ5&);
	~ScanListMZ5();
	void init(const ScanMZ5* list, const size_t len);
	static VarLenType getType();
};

struct ScansMZ5 {
	ParamListMZ5 paramList;
	ScanListMZ5 scanList;
	ScansMZ5();
	ScansMZ5(const ScansMZ5&);
	ScansMZ5& operator=(const ScansMZ5&);
	~ScansMZ5();
	void init(const ParamListMZ5& params, const ScanListMZ5& scanList);
	static CompType getType();
};

struct SpectrumMZ5 {
	char* id;
	char* spotID;
	ParamListMZ5 paramList;
	ScansMZ5 scanList;
	PrecursorListMZ5 precursorList;
	ParamListsMZ5 productList;
	RefMZ5 dataProcessingRefID;
	RefMZ5 sourceFileRefID;
	unsigned int index;
	SpectrumMZ5();
	SpectrumMZ5(const SpectrumMZ5&);
	SpectrumMZ5& operator=(const SpectrumMZ5&);
	~SpectrumMZ5();
	void init(const ParamListMZ5& params, const ScansMZ5& scanList, const PrecursorListMZ5& precursors, const ParamListsMZ5& productIonIsolationWindows, const RefMZ5& refDataProcessing, const RefMZ5& refSourceFile, const unsigned long index, const char* id, const char* spotID);
	static CompType getType();
};

struct RunMZ5 {
	char* id;
	char* startTimeStamp;
	char* fid;
	char* facc;
	ParamListMZ5 paramList;
	RefMZ5 defaultSpectrumDataProcessingRefID;
	RefMZ5 defaultChromatogramDataProcessingRefID;
	RefMZ5 defaultInstrumentConfigurationRefID;
	RefMZ5 sourceFileRefID;
	RefMZ5 sampleRefID;
	RunMZ5();
	RunMZ5(const RunMZ5&);
	RunMZ5& operator=(const RunMZ5&);
	~RunMZ5();
	void init(const ParamListMZ5& params, const RefMZ5& refSpectrumDP, const RefMZ5& refChromatogramDP, const RefMZ5& refDefaultInstrument, const RefMZ5& refSourceFile, const RefMZ5& refSample, const char* id, const char* startTimeStamp, const char* fid, const char* facc);
	static CompType getType();
};

struct BinaryDataMZ5 {
	ParamListMZ5 xParamList;
	ParamListMZ5 yParamList;
	RefMZ5 xDataProcessingRefID;
	RefMZ5 yDataProcessingRefID;
	BinaryDataMZ5();
	BinaryDataMZ5(const BinaryDataMZ5&);
	BinaryDataMZ5& operator=(const BinaryDataMZ5&);
	~BinaryDataMZ5();
	void init(const ParamListMZ5& xParams, const ParamListMZ5& yParams, const RefMZ5& refDPx, const RefMZ5& refDPy);
	static CompType getType();
};

struct CVRefItem {
	int group; //0=MS, 1=UO, don't know what others there are.
	int ref;
};

class mzpMz5Config{
public:
	mzpMz5Config();
	~mzpMz5Config();

	static bool PRINT_HDF5_EXCEPTIONS;

	const bool			doFiltering() const;
	const bool			doTranslating() const;
	const size_t		getBufferInB();
	const DataType& getDataTypeFor(const MZ5DataSets v);
	const string&		getNameFor(const MZ5DataSets v);
	const size_t&		getRdccSlots();
	MZ5DataSets			getVariableFor(const string& name);
	void						setFiltering(const bool flag) const;
	void						setTranslating(const bool flag) const;

protected:

private:

	size_t											bufferInMB_;
	ChromatogramLoadPolicy			chromatogramLoadPolicy_;
	int													deflateLvl_;
	mutable bool								doFiltering_;
	mutable bool								doTranslating_;
	size_t											rdccSolts_;
	SpectrumLoadPolicy					spectrumLoadPolicy_;
	map<MZ5DataSets, size_t>		variableBufferSizes_;
	map<MZ5DataSets, hsize_t>		variableChunkSizes_;
	map<MZ5DataSets, string>		variableNames_;
	map<MZ5DataSets, DataType>	variableTypes_;
	map<string, MZ5DataSets>		variableVariables_; //Really? variableVariables? Was this written by Donald Rumsfeld?

	void init(const bool filter, const bool deltamz, const bool translateinten);

};

class cMz5Index : public cindex	{
public:
	unsigned long cvStart;
	unsigned long cvLen;
};

class mzpMz5Handler{
public:
	mzpMz5Handler(mzpMz5Config* c, BasicSpectrum* s);
	mzpMz5Handler(mzpMz5Config* c, BasicSpectrum* s, BasicChromatogram* bc);
	~mzpMz5Handler();

	void														clean(const MZ5DataSets v, void* data, const size_t dsend);
	vector<cMz5Index>*							getChromatIndex();
	void														getData(vector<double>& data, const MZ5DataSets v, const hsize_t start, const hsize_t end);
	const map<MZ5DataSets, size_t>&	getFields();
	vector<cMz5Index>*							getSpecIndex();
	int															highChromat();
	int															highScan();
	int															lowScan();
	void														processCVParams(unsigned long index);
	bool														readChromatogram(int num=-1);
	void*														readDataSet(const MZ5DataSets v, size_t& dsend, void* ptr=0);
	bool														readFile(const string filename);
	bool														readHeader(int num=-1);
	bool														readSpectrum(int num=-1);

protected:

private:

	//  mzpMz5Handler index data members.
	cMz5Index					curIndex;
	f_off							indexOffset;
	int								m_scanIDXCount;
	vector<cMz5Index>	m_vIndex;
	int								posIndex;

	cMz5Index					curChromatIndex;
	vector<cMz5Index>	m_vChromatIndex;
	int								posChromatIndex;

	map<MZ5DataSets, DataSet> bufferMap_;
	BasicChromatogram*				chromat;
	bool											closed_;
	mzpMz5Config*							config_;
	vector<CVRefItem>					cvRef;
	vector<CVParamMZ5>				cvParams_;
	map<MZ5DataSets, size_t>	fields_;
	H5File*										file_;
	BasicSpectrum*						spec;
};

#endif

//------------------------------------------------
// RAMP API
//------------------------------------------------
#define INSTRUMENT_LENGTH 2000
#define SCANTYPE_LENGTH 32
#define CHARGEARRAY_LENGTH 128

typedef double RAMPREAL; 
typedef f_off ramp_fileoffset_t;

typedef struct RAMPFILE{
	BasicSpectrum* bs;
	mzpSAXMzmlHandler* mzML;
	mzpSAXMzxmlHandler* mzXML;
  #ifdef MZP_MZ5
	mzpMz5Config* mz5Config;
	mzpMz5Handler* mz5;
  #endif
	int fileType;
	int bIsMzData;
	RAMPFILE(){
		bs=NULL;
		mzML=NULL;
		mzXML=NULL;
    #ifdef MZP_MZ5
		mz5=NULL;
		mz5Config=NULL;
    #endif
		fileType=0;
		bIsMzData=0;
	}
	~RAMPFILE(){
		if(bs!=NULL) delete bs;
		if(mzML!=NULL) delete mzML;
		if(mzXML!=NULL) delete mzXML;
    bs=NULL;
		mzML=NULL;
		mzXML=NULL;
    #ifdef MZP_MZ5
		if(mz5!=NULL) delete mz5;
		if(mz5Config!=NULL) delete mz5Config;
    mz5=NULL;
		mz5Config=NULL;
    #endif
	}
} RAMPFILE;

static vector<const char *> data_Ext;

struct ScanHeaderStruct {
   
	int						acquisitionNum; // scan number as declared in File (may be gaps)
	int						mergedScan;  /* only if MS level > 1 */
	int						mergedResultScanNum; /* scan number of the resultant merged scan */
	int						mergedResultStartScanNum; /* smallest scan number of the scanOrigin for merged scan */
	int						mergedResultEndScanNum; /* largest scan number of the scanOrigin for merged scan */
	int						msLevel;
	int						numPossibleCharges;
	int						peaksCount;
	int						precursorCharge;  /* only if MS level > 1 */
	int						precursorScanNum; /* only if MS level > 1 */
	int						scanIndex; //a sequential index for non-sequential scan numbers (1-based)
	int						seqNum; // number in sequence observed file (1-based)
	 
	double					basePeakIntensity;
	double					basePeakMZ;
	double					collisionEnergy;
	double					compensationVoltage;  /* only if MS level > 1 */
	double					highMZ;
	double					ionisationEnergy;
	double					lowMZ;
	double					precursorIntensity;  /* only if MS level > 1 */
  double          precursorMonoMZ;
	double					precursorMZ;  /* only if MS level > 1 */
	double					retentionTime;        /* in seconds */
	double					totIonCurrent;
   
	char					activationMethod[SCANTYPE_LENGTH];
	char					filterLine[CHARGEARRAY_LENGTH];
	char					possibleCharges[SCANTYPE_LENGTH];
	char					scanType[SCANTYPE_LENGTH];
	char					idString[CHARGEARRAY_LENGTH];
   
	bool					centroid; //true if spectrum is centroided
	bool					possibleChargesArray[CHARGEARRAY_LENGTH]; /* NOTE: does NOT include "precursorCharge" information; only from "possibleCharges" */
   
	ramp_fileoffset_t		filePosition; /* where in the file is this header? */
};

struct RunHeaderStruct {
  int			scanCount;

	double	dEndTime;
	double	dStartTime;
	double	endMZ;
	double	highMZ;
  double	lowMZ;
  double	startMZ;
};

typedef struct InstrumentStruct {
   char manufacturer[INSTRUMENT_LENGTH];
   char model[INSTRUMENT_LENGTH];
   char ionisation[INSTRUMENT_LENGTH];
   char analyzer[INSTRUMENT_LENGTH];
   char detector[INSTRUMENT_LENGTH];
} InstrumentStruct;

struct ScanCacheStruct {
	int seqNumStart;    // scan at which the cache starts
	int size;           // number of scans in the cache
	struct ScanHeaderStruct *headers;
	RAMPREAL **peaks;
};

int									checkFileType(const char* fname);
ramp_fileoffset_t		getIndexOffset(RAMPFILE *pFI);
InstrumentStruct*		getInstrumentStruct(RAMPFILE *pFI);
void								getScanSpanRange(const struct ScanHeaderStruct *scanHeader, int *startScanNum, int *endScanNum);
void								rampCloseFile(RAMPFILE *pFI);
string							rampConstructInputFileName(const string &basename);
char*								rampConstructInputFileName(char *buf,int buflen,const char *basename);
char*								rampConstructInputPath(char *buf, int inbuflen, const char *dir_in, const char *basename);
const char**				rampListSupportedFileTypes();
RAMPFILE*						rampOpenFile(const char *filename);
char*								rampValidFileType(const char *buf);
void								readHeader(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex, struct ScanHeaderStruct *scanHeader);
ramp_fileoffset_t*	readIndex(RAMPFILE *pFI, ramp_fileoffset_t indexOffset, int *iLastScan);
int									readMsLevel(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex);
void								readMSRun(RAMPFILE *pFI, struct RunHeaderStruct *runHeader);
RAMPREAL*						readPeaks(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex);
int									readPeaksCount(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex);
void								readRunHeader(RAMPFILE *pFI, ramp_fileoffset_t *pScanIndex, struct RunHeaderStruct *runHeader, int iLastScan);

//MH:Cached RAMP functions
void														clearScanCache(struct ScanCacheStruct* cache);
void														freeScanCache(struct ScanCacheStruct* cache);
int															getCacheIndex(struct ScanCacheStruct* cache, int seqNum);
struct ScanCacheStruct*					getScanCache(int size);
const struct ScanHeaderStruct*	readHeaderCached(struct ScanCacheStruct* cache, int seqNum, RAMPFILE* pFI, ramp_fileoffset_t lScanIndex);
int															readMsLevelCached(struct ScanCacheStruct* cache, int seqNum, RAMPFILE* pFI, ramp_fileoffset_t lScanIndex);
const RAMPREAL*									readPeaksCached(struct ScanCacheStruct* cache, int seqNum, RAMPFILE* pFI, ramp_fileoffset_t lScanIndex);
void														shiftScanCache(struct ScanCacheStruct* cache, int nScans);

//MH:Unimplimented functions. These just bark cerr when used.
int									isScanAveraged(struct ScanHeaderStruct *scanHeader);
int									isScanMergedResult(struct ScanHeaderStruct *scanHeader);
int									rampSelfTest(char *filename);
char*								rampTrimBaseName(char *buf);
int									rampValidateOrDeriveInputFilename(char *inbuf, int inbuflen, char *spectrumName);
double							readStartMz(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex);
double							readEndMz(RAMPFILE *pFI, ramp_fileoffset_t lScanIndex);
void								setRampOption(long option);


//------------------------------------------------
// PWiz API
//------------------------------------------------
class Chromatogram{
public:
	Chromatogram();
	~Chromatogram();

	BasicChromatogram*	bc;
	string							id;

	void getTimeIntensityPairs(vector<TimeIntensityPair>& v);
};
typedef class Chromatogram* ChromatogramPtr;

class ChromatogramList{
public:
	ChromatogramList();
	ChromatogramList(mzpSAXMzmlHandler* ml, void* m5, BasicChromatogram* bc);
	~ChromatogramList();

	ChromatogramPtr		chromatogram(int index, bool binaryData = false);
	bool							get();
	unsigned int			size();

	vector<cindex>*			vChromatIndex;
  #ifdef MZP_MZ5
	vector<cMz5Index>*	vMz5Index;
  #endif

private:
	mzpSAXMzmlHandler*	mzML;
  #ifdef MZP_MZ5
	mzpMz5Handler*			mz5;
  #endif
	ChromatogramPtr			chromat;
};
typedef class ChromatogramList* ChromatogramListPtr;

class PwizRun{
public:
	PwizRun();
	PwizRun(mzpSAXMzmlHandler* ml, void* m5, BasicChromatogram* b);
	~PwizRun();

	ChromatogramListPtr chromatogramListPtr;

	void set(mzpSAXMzmlHandler* ml, void* m5, BasicChromatogram* b);

private:
	mzpSAXMzmlHandler*	mzML;
  #ifdef MZP_MZ5
	mzpMz5Handler*			mz5;
  #endif
	BasicChromatogram*	bc;
};

class MSDataFile{
public:
	MSDataFile(string s);
	~MSDataFile();

	PwizRun run;

private:
	BasicSpectrum*			bs;
	BasicChromatogram*	bc;
	mzpSAXMzmlHandler*	mzML;
  #ifdef MZP_MZ5
	mzpMz5Config*				mz5Config;
	mzpMz5Handler*			mz5;
  #endif
};

//------------------------------------------------
// MzParser Interface
//------------------------------------------------
class MzParser {
public:
	//Constructors and Destructors
	MzParser(BasicSpectrum* s);
	MzParser(BasicSpectrum* s, BasicChromatogram* c);
	~MzParser();

	//User functions
	int		highChromat();
	int		highScan();
	bool	load(char* fname);
	int		lowScan();
	bool	readChromatogram(int num=-1);
	bool	readSpectrum(int num=-1);
	bool  readSpectrumHeader(int num=-1);

protected:
	mzpSAXMzmlHandler*		mzML;
	mzpSAXMzxmlHandler*		mzXML;
  #ifdef MZP_MZ5
	mzpMz5Handler*				mz5;
	mzpMz5Config*					mz5Config;
  #endif

private:
	//private functions
	int checkFileType(char* fname);

	//private data members
	BasicChromatogram*	chromat;
	int									fileType;
	BasicSpectrum*			spec;

};

#endif
libmstoolkit-dev 77.0.0-1 / usr / include / libmstoolkit / mzParser.h
