OpenMS
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#include <OpenMS/DATASTRUCTURES/Adduct.h>
Public Types | |
typedef std::vector< Adduct > | AdductsType |
Public Member Functions | |
Adduct () | |
Default C'tor. More... | |
Adduct (Int charge) | |
C'tor with initial charge. More... | |
Adduct (Int charge, Int amount, double singleMass, const String &formula, double log_prob, double rt_shift, const String &label="") | |
C'tor for all members. More... | |
Adduct | operator* (const Int m) const |
Increase amount of this adduct by factor. More... | |
Adduct | operator+ (const Adduct &rhs) |
Add two adducts amount if they are equal (defined by equal formula) More... | |
void | operator+= (const Adduct &rhs) |
Add other adducts amount to *this (equal formula required!) More... | |
const Int & | getCharge () const |
void | setCharge (const Int &charge) |
const Int & | getAmount () const |
void | setAmount (const Int &amount) |
const double & | getSingleMass () const |
void | setSingleMass (const double &singleMass) |
const double & | getLogProb () const |
void | setLogProb (const double &log_prob) |
const String & | getFormula () const |
void | setFormula (const String &formula) |
const double & | getRTShift () const |
const String & | getLabel () const |
String | toAdductString (const String &ion_string, const Int &charge) |
Private Member Functions | |
String | checkFormula_ (const String &formula) |
Private Attributes | |
Int | charge_ |
usually +1 More... | |
Int | amount_ |
number of entities More... | |
double | singleMass_ |
mass of a single entity More... | |
double | log_prob_ |
log probability of observing a single entity of this adduct More... | |
String | formula_ |
chemical formula (parsable by EmpiricalFormula) More... | |
double | rt_shift_ |
RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling) More... | |
String | label_ |
Label for this adduct (can be used to indicate heavy labels) More... | |
Friends | |
std::ostream & | operator<< (std::ostream &os, const Adduct &a) |
Print the contents of an Adduct to a stream. More... | |
bool | operator== (const Adduct &a, const Adduct &b) |
Comparator. More... | |
typedef std::vector<Adduct> AdductsType |
Adduct | ( | ) |
Default C'tor.
Adduct | ( | Int | charge, |
Int | amount, | ||
double | singleMass, | ||
const String & | formula, | ||
double | log_prob, | ||
double | rt_shift, | ||
const String & | label = "" |
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) |
C'tor for all members.
const Int& getAmount | ( | ) | const |
const Int& getCharge | ( | ) | const |
const String& getFormula | ( | ) | const |
const String& getLabel | ( | ) | const |
const double& getLogProb | ( | ) | const |
const double& getRTShift | ( | ) | const |
const double& getSingleMass | ( | ) | const |
Add two adducts amount if they are equal (defined by equal formula)
void operator+= | ( | const Adduct & | rhs | ) |
Add other adducts amount to *this (equal formula required!)
void setAmount | ( | const Int & | amount | ) |
void setCharge | ( | const Int & | charge | ) |
void setFormula | ( | const String & | formula | ) |
void setLogProb | ( | const double & | log_prob | ) |
void setSingleMass | ( | const double & | singleMass | ) |
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friend |
Print the contents of an Adduct to a stream.
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private |
number of entities
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private |
usually +1
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private |
chemical formula (parsable by EmpiricalFormula)
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private |
Label for this adduct (can be used to indicate heavy labels)
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private |
log probability of observing a single entity of this adduct
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private |
RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
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private |
mass of a single entity