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added membrane properties to input db

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This commit is contained in:
James McClure 2022-04-26 18:07:26 -04:00
parent 3e82370d6c
commit e3518e3482
6 changed files with 119 additions and 69 deletions
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41
common/Membrane.cpp
View File

@ -1351,46 +1351,11 @@ void Membrane::IonTransport(double *dist, double *den){
}
// std::shared_ptr<Database> db){
void Membrane::AssignCoefficients(int *Map, double *Psi, string method){
void Membrane::AssignCoefficients(int *Map, double *Psi, double Threshold,
double MassFractionIn, double MassFractionOut, double ThresholdMassFractionIn,
double ThresholdMassFractionOut){
/* Assign mass transfer coefficients to the membrane data structure */
double Threshold;
double MassFractionIn,MassFractionOut,ThresholdMassFractionIn,ThresholdMassFractionOut;
Threshold = -55.0;
MassFractionIn = 0.0;
MassFractionOut = 0.0;
ThresholdMassFractionOut = 0.0;
ThresholdMassFractionIn = 0.0;
if (method == "ones"){
/* Initializing */
//printf(".... initialize permeable membrane \n");
MassFractionIn = 1.0;
MassFractionOut = 1.0;
ThresholdMassFractionOut = 1.0;
ThresholdMassFractionIn = 1.0;
}
if (method == "Voltage Gated Potassium"){
MassFractionIn = 0.0;
MassFractionOut = 0.0;
ThresholdMassFractionOut = 0.0;
ThresholdMassFractionIn = 1.0;
}
if (method == "impermeable"){
//printf(".... impermeable membrane \n");
MassFractionIn = 0.001;
MassFractionOut = 0.001;
ThresholdMassFractionOut = 0.001;
ThresholdMassFractionIn = 0.0001;
}
if (method == "Na+"){
//printf(".... Na+ permeable membrane \n");
MassFractionIn = 0.05;
MassFractionOut = 0.05;
ThresholdMassFractionOut = 0.05;
ThresholdMassFractionIn = 0.05;
}
ScaLBL_D3Q7_Membrane_AssignLinkCoef(MembraneLinks, Map, MembraneDistance, Psi, MembraneCoef,
Threshold, MassFractionIn, MassFractionOut, ThresholdMassFractionIn, ThresholdMassFractionOut,

4
common/Membrane.h
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@ -97,7 +97,9 @@ public:
void RecvD3Q19AA(double *dist);
void SendD3Q7AA(double *dist);
void RecvD3Q7AA(double *dist);
void AssignCoefficients(int *Map, double *Psi, std::string method);
void AssignCoefficients(int *Map, double *Psi, double Threshold,
double MassFractionIn, double MassFractionOut, double ThresholdMassFractionIn,
double ThresholdMassFractionOut);
void IonTransport(double *dist, double *den);
//......................................................................................
// Buffers to store data sent and recieved by this MPI process

126
models/IonModel.cpp
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@ -17,7 +17,6 @@ ScaLBL_IonModel::~ScaLBL_IonModel() {}
void ScaLBL_IonModel::ReadParams(string filename, vector<int> &num_iter) {
USE_MEMBRANE = true;
// read the input database
db = std::make_shared<Database>(filename);
domain_db = db->getDatabase("Domain");
@ -283,7 +282,7 @@ void ScaLBL_IonModel::ReadParams(string filename, vector<int> &num_iter) {
void ScaLBL_IonModel::ReadParams(string filename) {
//NOTE: the maximum iteration timesteps for ions are left unspecified
// it relies on the multiphys controller to compute the max timestep
USE_MEMBRANE = true;
// read the input database
db = std::make_shared<Database>(filename);
domain_db = db->getDatabase("Domain");
@ -321,7 +320,9 @@ void ScaLBL_IonModel::ReadParams(string filename) {
if (domain_db->keyExists("voxel_length")) { //default unit: um/lu
h = domain_db->getScalar<double>("voxel_length");
}
if (ion_db->keyExists("use_membrane")) {
USE_MEMBRANE = ion_db->getScalar<bool>("use_membrane");
}
// LB-Ion Model parameters
//if (ion_db->keyExists( "timestepMax" )){
// timestepMax = ion_db->getScalar<int>( "timestepMax" );
@ -423,23 +424,104 @@ void ScaLBL_IonModel::ReadParams(string filename) {
}
}
if (ion_db->keyExists("MembraneIonConcentrationList")) {
if (rank == 0) printf(".... Read MembraneIonConcentrationList \n");
MembraneIonConcentration.clear();
MembraneIonConcentration = ion_db->getVector<double>("MembraneIonConcentrationList");
if (MembraneIonConcentration.size() != number_ion_species) {
ERROR("Error: number_ion_species and MembraneIonConcentrationList must be "
"the same length! \n");
}
else {
for (size_t i = 0; i < MembraneIonConcentration.size(); i++) {
MembraneIonConcentration[i] =
MembraneIonConcentration[i] *
(h * h * h *
1.0e-18); //LB ion concentration has unit [mol/lu^3]
if (USE_MEMBRANE){
membrane_db = db->getDatabase("Membrane");
/* get membrane permeability parameters*/
if (membrane_db->keyExists("MassFractionIn")) {
if (rank == 0) printf(".... Read membrane permeability (MassFractionIn) \n");
MassFractionIn.clear();
MassFractionIn = membrane_db->getVector<double>("MassFractionIn");
if (MassFractionIn.size() != number_ion_species) {
ERROR("Error: number_ion_species and membrane permeability (MassFractionIn) must be "
"the same length! \n");
}
}
else{
MassFractionIn.resize(IonConcentration.size());
for (size_t i = 0; i < IonConcentration.size(); i++) {
MassFractionIn[i] = 0.0;
}
}
if (membrane_db->keyExists("MassFractionOut")) {
if (rank == 0) printf(".... Read membrane permeability (MassFractionOut) \n");
MassFractionOut.clear();
MassFractionOut = membrane_db->getVector<double>("MassFractionOut");
if (MassFractionIn.size() != number_ion_species) {
ERROR("Error: number_ion_species and membrane permeability (MassFractionOut) must be "
"the same length! \n");
}
}
else{
MassFractionOut.resize(IonConcentration.size());
for (size_t i = 0; i < IonConcentration.size(); i++) {
MassFractionOut[i] = 0.0;
}
}
if (membrane_db->keyExists("ThresholdMassFractionIn")) {
if (rank == 0) printf(".... Read membrane permeability (ThresholdMassFractionIn) \n");
ThresholdMassFractionIn.clear();
ThresholdMassFractionIn = membrane_db->getVector<double>("ThresholdMassFractionIn");
if (ThresholdMassFractionIn.size() != number_ion_species) {
ERROR("Error: number_ion_species and membrane permeability (ThresholdMassFractionIn) must be "
"the same length! \n");
}
}
else{
ThresholdMassFractionIn.resize(IonConcentration.size());
for (size_t i = 0; i < IonConcentration.size(); i++) {
ThresholdMassFractionIn[i] = 0.0;
}
}
if (membrane_db->keyExists("ThresholdMassFractionOut")) {
if (rank == 0) printf(".... Read membrane permeability (ThresholdMassFractionOut) \n");
ThresholdMassFractionOut.clear();
ThresholdMassFractionOut = membrane_db->getVector<double>("ThresholdMassFractionOut");
if (ThresholdMassFractionOut.size() != number_ion_species) {
ERROR("Error: number_ion_species and membrane permeability (ThresholdMassFractionOut) must be "
"the same length! \n");
}
}
else{
ThresholdMassFractionOut.resize(IonConcentration.size());
for (size_t i = 0; i < IonConcentration.size(); i++) {
ThresholdMassFractionOut[i] = 0.0;
}
}
if (membrane_db->keyExists("ThresholdVoltage")) {
if (rank == 0) printf(".... Read membrane threshold (ThresholdVoltage) \n");
ThresholdVoltage.clear();
ThresholdVoltage = membrane_db->getVector<double>("ThresholdVoltage");
if (ThresholdVoltage.size() != number_ion_species) {
ERROR("Error: number_ion_species and membrane voltage threshold (ThresholdVoltage) must be "
"the same length! \n");
}
}
else{
ThresholdVoltage.resize(IonConcentration.size());
for (size_t i = 0; i < IonConcentration.size(); i++) {
ThresholdVoltage[i] = 0.0;
}
}
if (ion_db->keyExists("MembraneIonConcentrationList")) {
if (rank == 0) printf(".... Read MembraneIonConcentrationList \n");
MembraneIonConcentration.clear();
MembraneIonConcentration = ion_db->getVector<double>("MembraneIonConcentrationList");
if (MembraneIonConcentration.size() != number_ion_species) {
ERROR("Error: number_ion_species and MembraneIonConcentrationList must be "
"the same length! \n");
}
else {
for (size_t i = 0; i < MembraneIonConcentration.size(); i++) {
MembraneIonConcentration[i] =
MembraneIonConcentration[i] *
(h * h * h *
1.0e-18); //LB ion concentration has unit [mol/lu^3]
}
}
}
}
//Read solid boundary condition specific to Ion model
BoundaryConditionSolid = 0;
@ -1362,11 +1444,9 @@ void ScaLBL_IonModel::RunMembrane(double *Velocity, double *ElectricField, doubl
for (size_t ic = 0; ic < number_ion_species; ic++) {
/* set the mass transfer coefficients for the membrane */
if (ic == 0)
IonMembrane->AssignCoefficients(dvcMap, Psi, "Na+");
else {
IonMembrane->AssignCoefficients(dvcMap, Psi, "impermeable");
}
IonMembrane->AssignCoefficients(dvcMap, Psi, ThresholdVoltage[ic],MassFractionIn[ic],
MassFractionOut[ic],ThresholdMassFractionIn[ic],ThresholdMassFractionOut[ic]);
timestep = 0;
while (timestep < timestepMax[ic]) {
//************************************************************************/

13
models/IonModel.h
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@ -69,10 +69,13 @@ public:
vector<int> IonValence;
vector<double> IonConcentration; //unit [mol/m^3]
vector<double> MembraneIonConcentration; //unit [mol/m^3]
vector<double>
Cin; //inlet boundary value, can be either concentration [mol/m^3] or flux [mol/m^2/sec]
vector<double>
Cout; //outlet boundary value, can be either concentration [mol/m^3] or flux [mol/m^2/sec]
vector<double> ThresholdVoltage;
vector<double> MassFractionIn;
vector<double> MassFractionOut;
vector<double> ThresholdMassFractionIn;
vector<double> ThresholdMassFractionOut;
vector<double> Cin; //inlet boundary value, can be either concentration [mol/m^3] or flux [mol/m^2/sec]
vector<double> Cout; //outlet boundary value, can be either concentration [mol/m^3] or flux [mol/m^2/sec]
vector<double> tau;
vector<double> time_conv;
@ -83,7 +86,7 @@ public:
std::shared_ptr<Domain> Dm; // this domain is for analysis
std::shared_ptr<Domain> Mask; // this domain is for lbm
std::shared_ptr<ScaLBL_Communicator> ScaLBL_Comm;
// input database
// input databaseF
std::shared_ptr<Database> db;
std::shared_ptr<Database> domain_db;
std::shared_ptr<Database> ion_db;

2
tests/TestMembrane.cpp
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@ -200,7 +200,7 @@ int main(int argc, char **argv)
ScaLBL_D3Q19_AAodd_Compact(M.NeighborList, gq, Np);
/* explicit mass transfer step with the membrane*/
M.AssignCoefficients(dvcMap, Psi, "ones");
M.AssignCoefficients(dvcMap, Psi, 0.0, 1.0, 1.0, 1.0, 1.0);
M.IonTransport(gq, Cj);
ScaLBL_CopyToHost(Ci_host, Cj, sizeof(double) * Np);

2
tests/lbpm_cell_simulator.cpp
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@ -115,7 +115,7 @@ int main(int argc, char **argv)
PoissonSolver.Run(IonModel.ChargeDensity,SlipBC,timestep);//solve Poisson equtaion to get steady-state electrical potental
comm.barrier();
//if (rank == 0) printf(" Poisson step %i \n",timestep);
StokesModel.Run_Lite(IonModel.ChargeDensity, PoissonSolver.ElectricField);// Solve the N-S equations to get velocity
StokesModel.Run_Lite(IonModel.ChargeDensity, PoissonSolver.ElectricField);// Solve the N-S equations to get velocity
//fflush(stdout);
IonModel.RunMembrane(StokesModel.Velocity,PoissonSolver.ElectricField,PoissonSolver.Psi); //solve for ion transport with membrane