#include <OpenMS/ANALYSIS/ID/AccurateMassSearchEngine.h>
Public Member Functions | |
AdductInfo (const String &name, const EmpiricalFormula &adduct, int charge, uint mol_multiplier=1) | |
double | getNeutralMass (double observed_mz) const |
returns the neutral mass of the small molecule without adduct (creates monomer from nmer, decharges and removes the adduct (given m/z of [nM+Adduct]/|charge| returns mass of [M]) More... | |
double | getMZ (double neutral_mass) const |
returns the m/z of the small molecule with neutral mass neutral_mass if the adduct is added (given mass of [M] returns m/z of [nM+Adduct]/|charge|) More... | |
bool | isCompatible (EmpiricalFormula db_entry) const |
int | getCharge () const |
get charge of adduct More... | |
const String & | getName () const |
original string used for parsing More... | |
Static Public Member Functions | |
static AdductInfo | parseAdductString (const String &adduct) |
Private Member Functions | |
AdductInfo () | |
hide default C'tor More... | |
Private Attributes | |
String | name_ |
members More... | |
EmpiricalFormula | ef_ |
double | mass_ |
int | charge_ |
uint | mol_multiplier_ |
AdductInfo | ( | const String & | name, |
const EmpiricalFormula & | adduct, | ||
int | charge, | ||
uint | mol_multiplier = 1 |
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C'tor, to build a representation of an adduct.
name | Identifier as given in the Positive/Negative-Adducts file, e.g. 'M+2K-H;1+' |
adduct | Formula of the adduct, e.g. '2K-H' |
charge | The charge (must not be 0; can be negative), e.g. 1 |
is_intrinsic | True for a molecule without an explicit adduct, e.g. 'M;-1' |
mol_multiplier | Molecular multiplier, e.g. for charged dimers '2M+H;+1' |
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hide default C'tor
int getCharge | ( | ) | const |
get charge of adduct
returns the m/z of the small molecule with neutral mass neutral_mass
if the adduct is added (given mass of [M] returns m/z of [nM+Adduct]/|charge|)
const String& getName | ( | ) | const |
original string used for parsing
returns the neutral mass of the small molecule without adduct (creates monomer from nmer, decharges and removes the adduct (given m/z of [nM+Adduct]/|charge| returns mass of [M])
bool isCompatible | ( | EmpiricalFormula | db_entry | ) | const |
checks if an adduct (e.g.a 'M+2K-H;1+') is valid, i.e if the losses (==negative amounts) can actually be lost by the compound given in db_entry
. If the negative parts are present in db_entry
, true is returned.
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parse an adduct string containing a formula (must contain 'M') and charge, separated by ';'. e.g. M+H;1+ 'M' can have multipliers, e.g. '2M + H;1+' (for a singly charged dimer)
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OpenMS / TOPP release 2.0.0 | Documentation generated on Wed Mar 30 2016 12:49:26 using doxygen 1.8.11 |