| public static getMoleculeFromName ( string name, ArrayList molecules ) : Molecule, | ||
| name | string | |
| molecules | ArrayList | |
| return | Molecule, | |
/*!
* \brief Load Molecules from a MoleculeSet
* \param molSet The set to Load
* \param allMolecules The list of all the molecules
*/
public void initMoleculesFromMoleculeSets(MoleculeSet molSet, ArrayList allMolecules)
{
Logger.Log("Medium::initMoleculesFromMoleculeSets medium#" + _numberId, Logger.Level.TRACE);
Molecule newMol;
Molecule startingMolStatus;
_molecules = new ArrayList();
foreach (Molecule mol in allMolecules)
{
newMol = new Molecule(mol);
startingMolStatus = ReactionEngine.getMoleculeFromName(mol.getName(), molSet.molecules);
if (startingMolStatus == null)
{
newMol.setConcentration(0);
}
else
{
newMol.setConcentration(startingMolStatus.getConcentration());
}
Logger.Log("Medium::initMoleculesFromMoleculeSets medium#" + _numberId
+ " add mol " + newMol.getName()
+ " with cc=" + newMol.getConcentration()
, Logger.Level.TRACE
);
_molecules.Add(newMol);
}
}
/*!
* Find the Limiting reactant in the attribute _reactant
* and return the factor as following :
*
* [MinReactant] / CoefReactant
*/
private float getLimitantFactor(ArrayList molecules)
{
Product minReact = null;
bool b = true;
Molecule mol = null;
Molecule molMin = null;
foreach (Product r in _reactants)
{
mol = ReactionEngine.getMoleculeFromName(r.getName(), molecules);
if (b && mol != null)
{
molMin = mol;
minReact = r;
b = false;
}
else if (mol != null)
{
if (molMin != null && ((mol.getConcentration() / r.getQuantityFactor()) < (molMin.getConcentration() / minReact.getQuantityFactor())))
{
molMin = mol;
minReact = r;
}
}
}
if (minReact == null)
{
return(0f);
}
return(molMin.getConcentration() / minReact.getQuantityFactor());
}
//! Processing a reaction.
/*!
* \param molecules A list of molecules (not usefull here)
*
* A diffusion reaction based on fick model is calculated by using this formula :
* dn/dt = c1 - c2 * P * A
* Where:
* - dn is the difference of concentration that will be applied
* - c1 and c2 the concentration the molecules in the 2 Mediums
* - P is the permeability coefficient
* - A is the contact surface size between the two Mediums
*/
public override void react(ArrayList molecules)
{
ArrayList molMed1 = _medium1.getMolecules();
ArrayList molMed2 = _medium2.getMolecules();
Molecule mol2;
float c1;
float c2;
float result;
if (_P == 0f || _surface == 0f)
{
return;
}
foreach (Molecule mol1 in molMed1)
{
c1 = mol1.getConcentration();
mol2 = ReactionEngine.getMoleculeFromName(mol1.getName(), molMed2);
if (mol2 != null && mol2.getFickFactor() > 0f)
{
c2 = mol2.getConcentration();
result = (c2 - c1) * _P * _surface * mol2.getFickFactor() * _reactionSpeed * ReactionEngine.reactionsSpeed;
if (enableSequential)
{
mol2.addConcentration(-result);
mol1.addConcentration(result);
}
else
{
mol2.subNewConcentration(result);
mol1.addNewConcentration(result);
}
}
}
}
/*!
* \brief Add a concentration to molecule corresponding to the name.
* \param name The name of the Molecules.
* \param value The value to Add.
*/
public void addMolConcentration(string name, float value)
{
Molecule mol = ReactionEngine.getMoleculeFromName(name, _molecules);
if (mol != null)
{
mol.setConcentration(mol.getConcentration() + value);
}
}
/*!
* This function is called at each frame.
* It find the limiting reactant and consume as reactant and produce product
* as much as possible.
*
* The formula is :
*
* delta = Min(Reactant_1 / Coef_1, Reactant_2 / Coef_2, ... , Reactant_n / Coef_n)
* for each product P : [P] += delta * Coef_P
* for each reactant R : [R] -= delta * Coef_R
*/
public override void react(ArrayList molecules)
{
if (!_isActive)
{
return;
}
float delta = getLimitantFactor(molecules);
float energyCoef;
float energyCostTot;
if (delta > 0f && _energyCost > 0f && enableEnergy)
{
energyCostTot = _energyCost * delta;
energyCoef = _medium.getEnergy() / energyCostTot;
if (energyCoef > 1f)
{
energyCoef = 1f;
}
_medium.subEnergy(energyCostTot);
}
else
{
energyCoef = 1f;
}
delta *= energyCoef;
Molecule mol;
foreach (Product react in _reactants)
{
mol = ReactionEngine.getMoleculeFromName(react.getName(), molecules);
if (enableSequential)
{
mol.subConcentration(delta * react.getQuantityFactor());
}
else
{
mol.subNewConcentration(delta * react.getQuantityFactor());
}
}
foreach (Product prod in _products)
{
mol = ReactionEngine.getMoleculeFromName(prod.getName(), molecules);
if (enableSequential)
{
mol.addConcentration(delta * prod.getQuantityFactor());
}
else
{
mol.addNewConcentration(delta * prod.getQuantityFactor());
}
}
}
/*!
* \details The degradation reaction following the formula above:
*
* [X] = degradationRate * [X]
*
* \param molecules The list of molecules
*/
public override void react(ArrayList molecules)
{
if (!_isActive)
{
return;
}
Molecule mol = ReactionEngine.getMoleculeFromName(_molName, molecules);
float delta = mol.getDegradationRate() * mol.getConcentration();
if (enableSequential)
{
mol.subConcentration(mol.getDegradationRate() * mol.getConcentration() * _reactionSpeed * ReactionEngine.reactionsSpeed);
}
else
{
mol.subNewConcentration(delta * _reactionSpeed * ReactionEngine.reactionsSpeed);
}
}
/*!
* \brief This function is called as Update in Monobehaviour.
* \details This function is called in the Phenotype class in the Update function
* This function should be implemented and all the graphical action has to be implemented in it.
* \sa Phenotype
*/
public override void UpdatePhenotype()
{
//bool isThresholdEnabled = false;
Molecule mol = ReactionEngine.getMoleculeFromName(MoleculeName, _molecules);
if (mol == null)
{
return;
}
Debug.LogError("deprecated GetComponent calls");
if (mol.getConcentration() >= Threshold && gameObject.GetComponent("ParticleSystem") == null)
{
gameObject.AddComponent <ParticleSystem>();
}
else if (mol.getConcentration() < Threshold && gameObject.GetComponent("ParticleSystem") != null)
{
Destroy(gameObject.GetComponent("ParticleSystem"));
}
// Instantiate(prefab, new Vector3(GetComponent.Transform.x, GetComponent.Transform.y, GetComponent.Transform.z), Quaternion.identity);
}
/*!
* \brief this function execute all the enzyme reactions
* \details It's call execEnzymeReaction and substract to the substrate concentration what this function return.
* This function also add this returned value to all the producted molecules.
* \param molecules The list of molecules
*/
public override void react(ArrayList molecules)
{
if (!_isActive)
{
return;
}
Molecule substrate = ReactionEngine.getMoleculeFromName(_substrate, molecules);
if (substrate == null)
{
Logger.Log("EnzymeReaction::react couldn't find substrate '" + _substrate + "'", Logger.Level.WARN);
return;
}
//TODO introduce delta t here instead of 1f
float delta = execEnzymeReaction(molecules) * 1f;
float energyCoef;
float energyCostTot;
if (delta > 0f && _energyCost > 0f && enableEnergy)
{
energyCostTot = _energyCost * delta;
energyCoef = _medium.getEnergy() / energyCostTot;
if (energyCoef > 1f)
{
energyCoef = 1f;
}
_medium.subEnergy(energyCostTot);
}
else
{
energyCoef = 1f;
}
delta *= energyCoef;
if (enableSequential)
{
substrate.subConcentration(delta);
}
else
{
substrate.subNewConcentration(delta);
}
foreach (Product pro in _products)
{
Molecule mol = ReactionEngine.getMoleculeFromName(pro.getName(), molecules);
if (null != mol)
{
if (enableSequential)
{
mol.addConcentration(delta);
}
else
{
mol.addNewConcentration(delta);
}
}
else
{
Logger.Log("EnzymeReaction::react couldn't find product '" + pro.getName() + "'", Logger.Level.WARN);
}
}
}
/*!
* Execute an enzyme reaction.
* \details This function do all the calcul of an enzymatic reaction.
* The formula is :
*
* [S] [S] * [I]
* Vmax * ---- + beta * Vmax * ----------------
* Km alpha * Km * Ki
* delta = -------------------------------------------------
* [S] [I] [S] * [I]
* 1 + ---- + ---- + -----------------
* Km Ki alpha * Km * Ki
*
* with : Vmax -> Maximal production
* S -> Substrate
* I -> Effector
* Km -> affinity between substrate and enzyme
* Ki -> affinity between effector and enzyme
* alpha -> Describe the competitivity of the effector (I) with the substrate (S). a >> 1 = competitive inhibition
* a << 1 Uncompetitive inhibition
* a = 1 Noncompetitive inhibition
* beta -> Describe the extend of inhibition (< 1) or the extend of activation (> 1)
* others configuration of beta and alpha are mixed inhibition.
*
* \reference http://depts.washington.edu/wmatkins/kinetics/inhibition.html
* \return return the value that will be produce.
* \param molecules The list of molecules.
*/
public float execEnzymeReaction(ArrayList molecules)
{
Molecule substrate = ReactionEngine.getMoleculeFromName(_substrate, molecules);
Molecule enzyme = ReactionEngine.getMoleculeFromName(_enzyme, molecules);
if (null == substrate)
{
Logger.Log("EnzymeReaction::react couldn't find substrate '" + _substrate + "'", Logger.Level.WARN);
return(0);
}
if (null == enzyme)
{
Logger.Log("EnzymeReaction::react couldn't find enzyme '" + _enzyme + "'", Logger.Level.WARN);
return(0);
}
float Vmax = _Kcat * enzyme.getConcentration();
float effectorConcentration = 0;
if (_effector != "False")
{
Molecule effector = ReactionEngine.getMoleculeFromName(_effector, molecules);
if (effector != null)
{
effectorConcentration = effector.getConcentration();
}
else
{
Logger.Log("EnzymeReaction::react couldn't find effector '" + _effector + "'", Logger.Level.WARN);
}
}
if (_alpha == 0)
{
_alpha = 0.0000000001f;
Logger.Log("_alpha == 0", Logger.Level.WARN);
}
if (_Ki == 0)
{
_Ki = 0.0000000001f;
Logger.Log("_Ki == 0", Logger.Level.WARN);
}
if (_Km == 0)
{
_Km = 0.0000000001f;
Logger.Log("_Km == 0", Logger.Level.WARN);
}
float denominator = _alpha * _Km * _Ki;
float bigDenominator = 1f + (substrate.getConcentration() / _Km) + (effectorConcentration / _Ki) + (substrate.getConcentration() * effectorConcentration / denominator);
if (bigDenominator == 0)
{
Logger.Log("big denominator == 0", Logger.Level.WARN);
return(0);
}
float v = ((Vmax * (substrate.getConcentration() / _Km)) + (_beta * Vmax * substrate.getConcentration() * effectorConcentration / denominator))
/ bigDenominator;
return(v);
}
//! \brief Do all the allostery reaction for one tick
/*! \details This function does this computation:
*
* delta = ( ([E] / K)^n ) / ( 1 + (([E] / K)^n) ) * [P]
* [P] -= delta
* [E] -= delta
* [Prod] += delta
*
* With:
* P -> Protein
* E -> Effector
* Prod -> Product
*
*
* Reference : http://2007.igem.org/wiki/index.php?title=ETHZ/Model#Mathematical_Model
* \param molecules Molecule list of the medium where the reaction take place
*/
public override void react(ArrayList molecules)
{
if (!_isActive)
{
return;
}
float delta;
float m;
Molecule effector = ReactionEngine.getMoleculeFromName(_effector, molecules);
Molecule protein = ReactionEngine.getMoleculeFromName(_protein, molecules);
Molecule product = ReactionEngine.getMoleculeFromName(_product, molecules);
if (effector == null)
{
Debug.Log("Cannot find effector molecule named : " + effector);
}
else if (protein == null)
{
Debug.Log("Cannot find protein molecule named : " + protein);
}
else if (product == null)
{
Debug.Log("Cannot find product molecule named : " + product);
}
else
{
m = (float)Math.Pow(effector.getConcentration() / _K, _n);
delta = (m / (1 + m)) * protein.getConcentration() * _reactionSpeed * ReactionEngine.reactionsSpeed;
float energyCoef;
float energyCostTot;
if (delta > 0f && _energyCost > 0f && enableEnergy)
{
energyCostTot = _energyCost * delta;
energyCoef = _medium.getEnergy() / energyCostTot;
if (energyCoef > 1f)
{
energyCoef = 1f;
}
_medium.subEnergy(energyCostTot);
}
else
{
energyCoef = 1f;
}
delta *= energyCoef;
if (enableSequential)
{
product.addConcentration(delta);
protein.subConcentration(delta);
effector.subConcentration(delta);
}
else
{
product.addNewConcentration(delta);
protein.subNewConcentration(delta);
effector.subNewConcentration(delta);
}
}
}
