1 #ifndef BIOLCCC_H
2 #define BIOLCCC_H
4 #include "auxiliary.h"
5 #include "biolcccexception.h"
6 #include "chemicalbasis.h"
7 #include "chromoconditions.h"
8 #include "parsing.h"
9 #include "chain_model.h"
10 #include "rod_model.h"
13 namespace BioLCCC
14 {
40 double calculateRT(const std::string &sequence,
41  const ChemicalBasis & chemBasis,
42  const ChromoConditions & conditions =
44  const int numInterpolationPoints = 0,
45  const bool continueGradient = true,
46  const bool backwardCompatibility = false)
47  throw(BioLCCCException);
54 double calculateAverageMass(const std::string &sequence,
55  const ChemicalBasis &chemBasis)
56  throw(BioLCCCException);
62 double calculateMonoisotopicMass(const std::string &sequence,
63  const ChemicalBasis &chemBasis)
64  throw(BioLCCCException);
79 double calculateKd(const std::string &sequence,
80  const double secondSolventConcentration,
81  const ChemicalBasis &chemBasis,
82  const double columnPoreSize = 100.0,
83  const double columnRelativeStrength = 1.0,
84  const double temperature = 293.0)
85  throw(BioLCCCException);
86 }
87 #endif
double calculateAverageMass(const std::string &sequence, const ChemicalBasis &chemBasis)
Calculates the average (molar) mass of a peptide.
Definition: biolccc.cpp:287
An instance of ChemicalBasis contains a set of BioLCCC constants.
Definition: chemicalbasis.h:86
double calculateKd(const std::string &sequence, const double secondSolventConcentration, const ChemicalBasis &chemBasis, const double columnPoreSize=100.0, const double columnRelativeStrength=1.0, const double temperature=293.0)
Calculates the coefficient of distribution Kd for the given peptide.
Definition: biolccc.cpp:271
Apart from classes, BioLCCC contains calculation methods and constants.
Definition: auxiliary.h:4
Base class for all BioLCCC exceptions. Can be used by itself.
Reversed phase, ACN, trifluoracetic acid, CHAIN model.
Definition: chemicalbasis.h:58
const ChemicalBasis rpAcnFaRod
A ChemicalBasis instance of predefined RP_ACN_FA_ROD.
Definition: biolccc.h:24
Reversed phase, ACN, formic acid, ROD model.
Definition: chemicalbasis.h:65
A ChromoConditions instance describes conditions of chromatography.
const ChromoConditions standardChromoConditions
A ChromoConditions instance with the standard chromatographic conditions.
Definition: biolccc.h:17
double calculateRT(const std::string &sequence, const ChemicalBasis &chemBasis, const ChromoConditions &conditions=standardChromoConditions, const int numInterpolationPoints=0, const bool continueGradient=true, const bool backwardCompatibility=false)
Calculates the retention time of a peptide.
Definition: biolccc.cpp:253
double calculateMonoisotopicMass(const std::string &sequence, const ChemicalBasis &chemBasis)
Calculates the monoisotopic mass of a peptide.
Definition: biolccc.cpp:305
const ChemicalBasis rpAcnTfaChain
A ChemicalBasis instance of predefined RP_ACN_TFA_CHAIN.
Definition: biolccc.h:20