45 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_MS2INFO_H
46 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_MS2INFO_H
70 std::vector<std::string>
AC;
101 static const double mono_mass[26];
102 static const char AA[20];
113 MS2Info(std::string, std::string,
float);
114 MS2Info(std::string, std::string,
int,
float);
115 MS2Info(std::string, std::string,
float,
int,
int);
124 bool operator==(
const MS2Info &);
131 void add_modification(
int,
double);
134 return MOD_LIST.begin();
139 return MOD_LIST.end();
144 return MOD_LIST.find(pos);
154 return !MOD_LIST.empty();
158 void set_THEO_MASS_from_SQ();
169 set_THEO_MASS_from_SQ();
177 bool get_PROTEO_TYPE();
182 int get_TRYPTIC_STATE();
186 bool compare_AC(std::string);
188 bool search_AC_pattern(std::string);
206 return get_PREV_AA() +
"." + get_MOD_SQ();
211 return *(AC.begin());
229 bool find_AC(std::string);
230 void set_AC(std::string);
246 void set_MONO_MZ(
double);
253 void set_NEUTRAL_MR(
double);
348 double get_MONO_AA_MASS(
int);
364 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_MS2INFO_H
double get_DELTA_CN()
Definition: MS2Info.h:295
void setRetentionTime(double IN)
Definition: MS2Info.h:343
std::vector< std::string > AC
Definition: MS2Info.h:70
int SCAN_START
Definition: MS2Info.h:86
float get_PEP_PROB()
Definition: MS2Info.h:231
std::string MS2_TYPE_TAG
Definition: MS2Info.h:72
double THEO_MZ
Definition: MS2Info.h:82
void set_XCORR(double IN)
Definition: MS2Info.h:310
std::map< int, double >::iterator find_Modification(int pos)
Definition: MS2Info.h:142
int CHRG
Definition: MS2Info.h:85
int get_SCAN_START()
Definition: MS2Info.h:270
double DELTA_CN
Definition: MS2Info.h:79
int SCAN_END
Definition: MS2Info.h:87
std::map< int, double >::iterator get_Modification_list_start()
Definition: MS2Info.h:132
std::string get_AC()
Definition: MS2Info.h:209
std::vector< std::string >::iterator get_ALL_AC_START()
Definition: MS2Info.h:219
int get_CHRG()
Definition: MS2Info.h:255
int get_SCAN()
Definition: MS2Info.h:265
int ID
Definition: MS2Info.h:65
int get_ID()
Definition: MS2Info.h:290
std::string get_SQ()
Definition: MS2Info.h:194
void set_SQ(std::string IN)
Definition: MS2Info.h:166
std::string get_MS2_TYPE_TAG()
Definition: MS2Info.h:320
void set_SCAN_END(int IN)
Definition: MS2Info.h:285
std::string FULL_SQ
Definition: MS2Info.h:68
void set_SCAN_START(int IN)
Definition: MS2Info.h:275
std::string get_PREV_AA()
Definition: MS2Info.h:350
void set_DELTA_CN(double IN)
Definition: MS2Info.h:300
double get_NEUTRAL_MR()
Definition: MS2Info.h:248
void set_PREV_AA(std::string IN)
Definition: MS2Info.h:355
void set_MS2_TYPE_TAG(std::string IN)
Definition: MS2Info.h:315
int get_SCAN_END()
Definition: MS2Info.h:280
bool check_MODIFICATION()
Definition: MS2Info.h:152
std::string PREV_AA
Definition: MS2Info.h:69
std::map< int, double >::iterator get_Modification_list_end()
Definition: MS2Info.h:137
static const double _MONO_H
Definition: MS2Info.h:94
std::vector< std::string > get_ALL_AC()
Definition: MS2Info.h:214
void set_PEP_PROB(float IN)
Definition: MS2Info.h:236
std::map< int, double > MOD_LIST
Definition: MS2Info.h:91
std::map< int, double > * get_Modification_list()
Definition: MS2Info.h:147
static const double _MONO_O
Definition: MS2Info.h:95
void set_CHRG(int IN)
Definition: MS2Info.h:260
std::string SQ
Definition: MS2Info.h:67
double TR
Definition: MS2Info.h:89
std::string get_TOTAL_SQ()
Definition: MS2Info.h:204
double get_THEO_MZ()
Definition: MS2Info.h:159
double getRetentionTime()
Definition: MS2Info.h:338
double NEUTRAL_MR
Definition: MS2Info.h:83
double XCORR
Definition: MS2Info.h:78
double get_XCORR()
Definition: MS2Info.h:305
double MONO_MZ
Definition: MS2Info.h:81
std::string get_MOD_SQ()
Definition: MS2Info.h:199
float PEP_PROB
Definition: MS2Info.h:75
std::vector< std::string >::iterator get_ALL_AC_END()
Definition: MS2Info.h:224
double get_MONO_MZ()
Definition: MS2Info.h:241