Commit c0879a82 authored by Martin Girard's avatar Martin Girard

bilayer leaflet should not ouput onto radius, this was for visualization purposes during debugging

parent c5d75795
......@@ -60,7 +60,7 @@ void LipidLeafletGPU::compute(unsigned int timestep) {
if(m_exec_conf->isCUDAErrorCheckingEnabled())
CHECK_CUDA_ERROR();
ArrayHandle<Scalar> d_radius(m_pdata->getDiameters(), access_location::device, access_mode::readwrite);
//ArrayHandle<Scalar> d_radius(m_pdata->getDiameters(), access_location::device, access_mode::readwrite);
cudaAssignHeightsArgs assignArgs;
assignArgs.d_localMidplane = d_localMidplane.data;
assignArgs.d_collective = d_collective.data;
......@@ -71,7 +71,7 @@ void LipidLeafletGPU::compute(unsigned int timestep) {
assignArgs.dimension = static_cast<unsigned int>(BilayerOrientation);
assignArgs.d_averageHeight = d_local_height.data;
assignArgs.N = m_pdata->getN();
assignArgs.d_radius = d_radius.data;
//assignArgs.d_radius = d_radius.data;
m_tuner_assign->begin();
assignArgs.blocksize = m_tuner_assign->getParam();
......
......@@ -367,8 +367,7 @@ __global__ void kernelReduceMolecules(unsigned int *d_collective,
const unsigned int hash_offset,
const unsigned int moleculePitch,
const unsigned int NMolecules,
const unsigned int maxMolSize,
Scalar* d_radius){
const unsigned int maxMolSize){
const unsigned int idx = threadIdx.x + blockIdx.x * blockDim.x;
if(idx >= NMolecules)
return;
......@@ -378,7 +377,7 @@ __global__ void kernelReduceMolecules(unsigned int *d_collective,
while(d_molecules[atom + moleculePitch * idx] != UINT32_MAX && atom < maxMolSize){
auto myAtom = d_molecules[atom + moleculePitch * idx];
auto myCV = d_collective[myAtom];
d_radius[myAtom] = __int_as_scalar(myCV);
//d_radius[myAtom] = __int_as_scalar(myCV);
averageCV += __int_as_scalar(myCV);
atom++;
}
......@@ -388,7 +387,7 @@ __global__ void kernelReduceMolecules(unsigned int *d_collective,
while(d_molecules[atom + moleculePitch * idx] != UINT32_MAX && atom < maxMolSize){
auto myAtom = d_molecules[atom + moleculePitch * idx];
d_collective[myAtom] = CV;
d_radius[myAtom] = static_cast<Scalar>(CV);
//d_radius[myAtom] = static_cast<Scalar>(CV);
atom++;
}
......@@ -419,8 +418,8 @@ cudaError_t cudaReduceMolecules(const cudaReduceMoleculesArgs& args){
args.hash_offset,
args.moleculePitch,
args.NMolecules,
args.maxMolSize,
args.d_radius); // RADIUS IS DEBUG
args.maxMolSize);//,
//args.d_radius); // RADIUS IS DEBUG
return cudaSuccess;
}
......
......@@ -75,7 +75,7 @@ struct cudaReduceMoleculesArgs{
unsigned int maxMolSize;
unsigned int blocksize;
//DEBUG VALUE
Scalar* d_radius;
// Scalar* d_radius;
};
cudaError_t cudaReduceMolecules(const cudaReduceMoleculesArgs& args);
......
......@@ -47,7 +47,7 @@ class StateDescriptor(object):
class ManyStatesSwitcher(_updater):
"""
R"""
Attempts swaps between molecules chemical states to enforce a semi-grand canonical ensemble
The semi-grand canonial ensemble can be used to change bead nature (non-bonded interactions) as well as angle potentials. In the latter case, it will swap angles where the bead is centered on. If we consider a set of molecules comprised
......@@ -180,7 +180,7 @@ class ManyStatesSwitcher(_updater):
class BilayerInverter(_updater):
"""
R"""
Flips lipids between leaflets
After flip() is called, this updater will select between 1 and maxFlips lipids from a leaflet and brutally flip them to the opposite
......
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