python::list StaticStructF::computeArray(int nqx, int nqy, int nqz,
real bin_factor) const {
time_t start;
time(&start);
cout << "collective calc starts " << ctime(&start) << "\n";
//fist the system coords are saved at each CPU
System& system = getSystemRef();
esutil::Error err(system.comm);
Real3D Li = system.bc->getBoxL(); //Box size (Lx, Ly, Lz)
int nprocs = system.comm->size(); // number of CPUs
int myrank = system.comm->rank(); // current CPU's number
if (myrank == 0) {
cout << "collective calc starts " << ctime(&start) << "\n";
}
int num_part = 0;
ConfigurationPtr config = make_shared<Configuration > ();
// loop over all CPU-numbers - to give all CPUs all particle coords
for (int rank_i = 0; rank_i < nprocs; rank_i++) {
map< size_t, Real3D > conf;
if (rank_i == myrank) {
CellList realCells = system.storage->getRealCells();
for (CellListIterator cit(realCells); !cit.isDone(); ++cit) {
int id = cit->id();
conf[id] = cit->position();
}
}
boost::mpi::broadcast(*system.comm, conf, rank_i);
// for simplicity we will number the particles from 0
for (map<size_t, Real3D>::iterator itr = conf.begin(); itr != conf.end(); ++itr) {
size_t id = itr->first;
Real3D p = itr->second;
config->set(id, p[0], p[1], p[2]);
//config->set(num_part, p[0], p[1], p[2]);
num_part++;
}
}
if (myrank == 0) {
time_t distributed;
time(&distributed);
cout << "particles on all CPUs " << ctime(&distributed) << "\n";
cout << "distribution to CPUs took "
<< difftime(distributed, start) << " seconds \n";
}
// now all CPUs have all particle coords and num_part is the total number
// of particles
// use all CPUs
// TODO it could be a problem if n_nodes > num_part
// here starts calculation of the static structure factor
//step size for qx, qy, qz
real dqs[3];
dqs[0] = 2. * M_PIl / Li[0];
dqs[1] = 2. * M_PIl / Li[1];
dqs[2] = 2. * M_PIl / Li[2];
Real3D q;
//calculations for binning
real bin_size = bin_factor * min(dqs[0], (dqs[1], dqs[2]));
real q_sqr_max = nqx * nqx * dqs[0] * dqs[0]
+ nqy * nqy * dqs[1] * dqs[1]
+ nqz * nqz * dqs[2] * dqs[2];
real q_max = sqrt(q_sqr_max);
int num_bins = (int) ceil(q_max / bin_size);
vector<real> sq_bin;
vector<real> q_bin;
vector<int> count_bin;
sq_bin.resize(num_bins);
q_bin.resize(num_bins);
count_bin.resize(num_bins);
if (myrank == 0) {
cout << nprocs << " CPUs\n\n"
<< "bin size \t" << bin_size << "\n"
<< "q_max \t" << q_max << "\n";
}
real n_reci = 1. / num_part;
real scos_local = 0; //will store cos-sum on each CPU
real ssin_local = 0; //will store sin-sum on each CPU
int ppp = (int) ceil((double) num_part / nprocs); //particles per proc
Real3D coordP;
python::list pyli;
//loop over different q values
//starting from zero because combinations with negative components
//will give the same result in S(q). so S(q) is the same for
//the 8 vectors q=(x,y,z),(-x,y,z), (x,-y,z),(x,y,-z),(-x,-y,z),...
for (int hx = -nqx; hx <= nqx; hx++) {
for (int hy = -nqy; hy <= nqy; hy++) {
for (int hz = 0; hz <= nqz; hz++) {
//values of q-vector
q[0] = hx * dqs[0];
q[1] = hy * dqs[1];
q[2] = hz * dqs[2];
real q_abs = q.abs();
//determining the bin number
int bin_i = (int) floor(q_abs / bin_size);
q_bin[bin_i] += q_abs;
count_bin[bin_i] += 1;
//resetting the variables that store the local sum on each proc
scos_local = 0;
ssin_local = 0;
//loop over particles
for (int k = myrank * ppp; k < (1 + myrank) * ppp && k < num_part;
k++) {
coordP = config->getCoordinates(k);
scos_local += cos(q * coordP);
ssin_local += sin(q * coordP);
}
if (myrank != 0) {
boost::mpi::reduce(*system.comm, scos_local, plus<real > (), 0);
boost::mpi::reduce(*system.comm, ssin_local, plus<real > (), 0);
}
if (myrank == 0) {
real scos = 0;
real ssin = 0;
boost::mpi::reduce(*system.comm, scos_local, scos, plus<real > (), 0);
boost::mpi::reduce(*system.comm, ssin_local, ssin, plus<real > (), 0);
sq_bin[bin_i] += scos * scos + ssin * ssin;
}
}
}
}
//creates the python list with the results
if (myrank == 0) {
//starting with bin_i = 1 will leave out the value for q=0, otherwise start with bin_i=0
for (int bin_i = 1; bin_i < num_bins; bin_i++) {
real c = (count_bin[bin_i]) ? 1 / (real) count_bin[bin_i] : 0;
sq_bin[bin_i] = n_reci * sq_bin[bin_i] * c;
q_bin[bin_i] = q_bin[bin_i] * c;
python::tuple q_Sq_pair;
q_Sq_pair = python::make_tuple(q_bin[bin_i], sq_bin[bin_i]);
pyli.append(q_Sq_pair);
}
}
return pyli;
}
python::list StaticStructF::computeArraySingleChain(int nqx, int nqy, int nqz,
real bin_factor, int chainlength) const {
//fist the system coords are saved at each CPU
System& system = getSystemRef();
esutil::Error err(system.comm);
Real3D Li = system.bc->getBoxL(); //Box size (Lx, Ly, Lz)
int nprocs = system.comm->size(); // number of CPUs
int myrank = system.comm->rank(); // current CPU's number
int num_part = 0;
ConfigurationPtr config = make_shared<Configuration > ();
// loop over all CPU-numbers - to give all CPUs all particle coords
for (int rank_i = 0; rank_i < nprocs; rank_i++) {
map< size_t, Real3D > conf;
if (rank_i == myrank) {
CellList realCells = system.storage->getRealCells();
for (CellListIterator cit(realCells); !cit.isDone(); ++cit) {
int id = cit->id();
conf[id] = cit->position();
}
}
boost::mpi::broadcast(*system.comm, conf, rank_i);
// for simplicity we will number the particles from 0
for (map<size_t, Real3D>::iterator itr = conf.begin(); itr != conf.end(); ++itr) {
size_t id = itr->first;
Real3D p = itr->second;
config->set(id, p[0], p[1], p[2]);
//config->set(num_part, p[0], p[1], p[2]);
num_part++;
}
}
cout << "particles are given to each CPU!\n";
// now all CPUs have all particle coords and num_part is the total number
// of particles
// use all CPUs
// TODO it could be a problem if n_nodes > num_part
// here starts calculation of the static structure factor
//step size for qx, qy, qz
real dqs[3];
dqs[0] = 2. * M_PIl / Li[0];
dqs[1] = 2. * M_PIl / Li[1];
dqs[2] = 2. * M_PIl / Li[2];
Real3D q;
//calculations for binning
real bin_size = bin_factor * min(dqs[0], (dqs[1], dqs[2]));
real q_sqr_max = nqx * nqx * dqs[0] * dqs[0]
+ nqy * nqy * dqs[1] * dqs[1]
+ nqz * nqz * dqs[2] * dqs[2];
real q_max = sqrt(q_sqr_max);
int num_bins = (int) ceil(q_max / bin_size);
vector<real> sq_bin;
vector<real> q_bin;
vector<int> count_bin;
sq_bin.resize(num_bins);
q_bin.resize(num_bins);
count_bin.resize(num_bins);
if (myrank == 0) {
cout << nprocs << " CPUs\n\n"
<< "bin size \t" << bin_size << "\n"
<< "q_max \t" << q_max << "\n";
}
real n_reci = 1. / num_part;
real chainlength_reci = 1. / chainlength;
real scos_local = 0; //will store cos-sum on each CPU
real ssin_local = 0; //will store sin-sum on each CPU
//will store the summation of the the single chain structure factor
real singleChain_localSum = 0;
Real3D coordP;
python::list pyli;
//calculations for parallelizing (over chains)
int num_chains;
if (num_part % chainlength == 0)
num_chains = num_part / chainlength;
else {
cout << "ERROR: chainlenght does not match total number of "
<< "particles. num_part % chainlenght is unequal 0. \n"
<< "Calculation of SingleChain_StaticStructF aborted\n";
return pyli;
}
int cpp = (int) ceil((double) num_chains / nprocs); //chains per proc
cout << "chains per proc\t" << cpp << "\n";
//loop over different q values
//starting from zero because combinations with negative components
//will give the same result in S(q). so S(q) is the same for
//the 8 vectors q=(x,y,z),(-x,y,z), (x,-y,z),(x,y,-z),(-x,-y,z),...
for (int hx = -nqx; hx <= nqx; hx++) {
for (int hy = -nqy; hy <= nqy; hy++) {
for (int hz = 0; hz <= nqz; hz++) {
//values of q-vector
q[0] = hx * dqs[0];
q[1] = hy * dqs[1];
q[2] = hz * dqs[2];
real q_abs = q.abs();
//determining the bin number
int bin_i = (int) floor(q_abs / bin_size);
q_bin[bin_i] += q_abs;
count_bin[bin_i] += 1;
//resetting the variable that stores the sum for each q-vector
singleChain_localSum = 0;
//loop over chains (cid is chain_id)
for (int cid = myrank * cpp; cid < (1 + myrank) * cpp
&& cid < num_chains; cid++) {
scos_local = 0; //resetting the cos sum for the each chain
ssin_local = 0; //resetting the sin sum for the each chain
//loop over particles
for (int k = cid * chainlength; k < (1 + cid) * chainlength && k < num_part;
k++) {
coordP = config->getCoordinates(k);
scos_local += cos(q * coordP);
ssin_local += sin(q * coordP);
}
//the (summation part of the) single chain structure
// factors are summed up for the averaging at the
// end (over the chains)
singleChain_localSum += scos_local * scos_local
+ ssin_local * ssin_local;
}
if (myrank != 0) {
boost::mpi::reduce(*system.comm, singleChain_localSum, plus<real > (), 0);
}
if (myrank == 0) {
real singleChainSum = 0;
boost::mpi::reduce(*system.comm, singleChain_localSum, singleChainSum, plus<real > (), 0);
sq_bin[bin_i] += singleChainSum;
}
}
}
}
//creates the python list with the results
if (myrank == 0) {
//starting with bin_i = 1 will leave out the value for q=0, otherwise start with bin_i=0
for (int bin_i = 1; bin_i < num_bins; bin_i++) {
real c = (count_bin[bin_i]) ? 1 / (real) count_bin[bin_i] : 0;
sq_bin[bin_i] = n_reci * chainlength_reci * sq_bin[bin_i] * c;
q_bin[bin_i] = q_bin[bin_i] * c;
python::tuple q_Sq_pair;
q_Sq_pair = python::make_tuple(q_bin[bin_i], sq_bin[bin_i]);
pyli.append(q_Sq_pair);
}
}
return pyli;
}