diff --git a/src/include/Configuration.h b/src/include/Configuration.h
index 81477ab6b223ef61f158137702a3a4c5753ed3e4..d23aa6ff178ee60c8f251ab9b88a86349b6e1762 100644
--- a/src/include/Configuration.h
+++ b/src/include/Configuration.h
@@ -312,6 +312,8 @@ protected:
double _wp;
//! \brief Peak XI. QUESTION: correct?
double _xip;
+ //! \brief Maximum number of layers for the particle components.
+ int _max_layers;
//! \brief Flag to control whether to add an external layer.
bool _use_external_sphere;
@@ -377,6 +379,8 @@ public:
const double& wp = _wp;
//! \brief Read only view on peak XI.
const double& xip = _xip;
+ //! \brief Read only view on the maximum number of layers for the particle components.
+ const int& max_layers = _max_layers;
//! \brief Read only view on flag to control whether to add an external layer.
const bool& use_external_sphere = _use_external_sphere;
diff --git a/src/libnptm/Configuration.cpp b/src/libnptm/Configuration.cpp
index fe78967c8e6a18705b076d266cd29fe4686c8f69..9d52636290029330e08e830e1bfa6fd2e4a577a9 100644
--- a/src/libnptm/Configuration.cpp
+++ b/src/libnptm/Configuration.cpp
@@ -356,6 +356,10 @@ ScattererConfiguration::ScattererConfiguration(
_iog_vec = iog_vector;
_radii_of_spheres = ros_vector;
_nshl_vec = nshl_vector;
+ _max_layers = 0;
+ for (int li = 0; li < _configurations; li++) {
+ if (_max_layers < _nshl_vec[li]) _max_layers = _nshl_vec[li];
+ }
_rcf = rcf_vector;
_idfc = dielectric_func_type;
_dc0_matrix = dc_matrix;
@@ -391,12 +395,13 @@ ScattererConfiguration::ScattererConfiguration(const ScattererConfiguration& rhs
_exdc = rhs._exdc;
_wp = rhs._wp;
_xip = rhs._xip;
+ _max_layers = rhs._max_layers;
_iog_vec = new int[_number_of_spheres]();
_radii_of_spheres = new double[_number_of_spheres]();
_nshl_vec = new int[_configurations]();
_rcf = new double*[_configurations];
_scale_vec = new double[_number_of_scales]();
- _dc0_matrix = new dcomplex**[_configurations];
+ _dc0_matrix = new dcomplex**[_max_layers];
for (int si = 0; si < _number_of_scales; si++) _scale_vec[si] = rhs._scale_vec[si];
for (int si = 0; si < _number_of_spheres; si++) {
_iog_vec[si] = rhs._iog_vec[si];
@@ -406,11 +411,13 @@ ScattererConfiguration::ScattererConfiguration(const ScattererConfiguration& rhs
_radii_of_spheres[si] = rhs._radii_of_spheres[si];
_nshl_vec[si] = rhs._nshl_vec[si];
_rcf[si] = new double[_nshl_vec[si]]();
- _dc0_matrix[si] = new dcomplex*[_number_of_spheres];
for (int sj = 0; sj < _nshl_vec[si]; sj++) _rcf[si][sj] = rhs._rcf[si][sj];
- for (int sj = 0; sj < _number_of_spheres; sj++) {
- _dc0_matrix[si][sj] = new dcomplex[dim3]();
- for (int sk = 0; sk < dim3; sk++) _dc0_matrix[si][sj][sk] = rhs._dc0_matrix[si][sj][sk];
+ }
+ for (int li = 0; li < _max_layers; li++) {
+ _dc0_matrix[li] = new dcomplex*[_number_of_spheres];
+ for (int lj = 0; lj < _number_of_spheres; lj++) {
+ _dc0_matrix[li][lj] = new dcomplex[dim3]();
+ for (int lk = 0; lk < dim3; lk++) _dc0_matrix[li][lj][lk] = rhs._dc0_matrix[li][lj][lk];
}
}
}
@@ -431,6 +438,7 @@ ScattererConfiguration::ScattererConfiguration(const mixMPI *mpidata)
itemp = sizeof(bool);
char *ptemp = (char *) &_use_external_sphere;
MPI_Bcast(ptemp, itemp, MPI_CHAR, 0, MPI_COMM_WORLD);
+ MPI_Bcast(&_max_layers, 1, MPI_INT, 0, MPI_COMM_WORLD);
MPI_Bcast(&_exdc, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&_wp, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&_xip, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
@@ -442,16 +450,18 @@ ScattererConfiguration::ScattererConfiguration(const mixMPI *mpidata)
MPI_Bcast(_nshl_vec, _configurations, MPI_INT, 0, MPI_COMM_WORLD);
_rcf = new double*[_configurations];
_scale_vec = new double[_number_of_scales]();
- _dc0_matrix = new dcomplex**[_configurations];
+ _dc0_matrix = new dcomplex**[_max_layers];
MPI_Bcast(_scale_vec, _number_of_scales, MPI_DOUBLE, 0, MPI_COMM_WORLD);
int dim3 = (_idfc == 0) ? _number_of_scales : 1;
for (int si = 0; si < _configurations; si++) {
_rcf[si] = new double[_nshl_vec[si]]();
MPI_Bcast(_rcf[si], _nshl_vec[si], MPI_DOUBLE, 0, MPI_COMM_WORLD);
- _dc0_matrix[si] = new dcomplex*[_number_of_spheres];
- for (int sj = 0; sj < _number_of_spheres; sj++) {
- _dc0_matrix[si][sj] = new dcomplex[dim3]();
- MPI_Bcast(_dc0_matrix[si][sj], dim3, MPI_C_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD);
+ }
+ for (int li = 0; li < _max_layers; li++) {
+ _dc0_matrix[li] = new dcomplex*[_number_of_spheres];
+ for (int lj = 0; lj < _number_of_spheres; lj++) {
+ _dc0_matrix[li][lj] = new dcomplex[dim3]();
+ MPI_Bcast(_dc0_matrix[li][lj], dim3, MPI_C_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD);
}
}
}
@@ -469,6 +479,7 @@ void ScattererConfiguration::mpibcast(const mixMPI *mpidata) {
itemp = sizeof(bool);
char *ptemp = (char *) &_use_external_sphere;
MPI_Bcast(ptemp, itemp, MPI_CHAR, 0, MPI_COMM_WORLD);
+ MPI_Bcast(&_max_layers, 1, MPI_INT, 0, MPI_COMM_WORLD);
MPI_Bcast(&_exdc, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&_wp, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&_xip, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
@@ -479,8 +490,10 @@ void ScattererConfiguration::mpibcast(const mixMPI *mpidata) {
int dim3 = (_idfc == 0) ? _number_of_scales : 1;
for (int si = 0; si < _configurations; si++) {
MPI_Bcast(_rcf[si], _nshl_vec[si], MPI_DOUBLE, 0, MPI_COMM_WORLD);
- for (int sj = 0; sj < _number_of_spheres; sj++) {
- MPI_Bcast(_dc0_matrix[si][sj], dim3, MPI_C_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD);
+ }
+ for (int li = 0; li < _max_layers; li++) {
+ for (int lj = 0; lj < _number_of_spheres; lj++) {
+ MPI_Bcast(_dc0_matrix[li][lj], dim3, MPI_C_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD);
}
}
}
@@ -697,6 +710,7 @@ ScattererConfiguration* ScattererConfiguration::from_dedfb(const std::string& de
double *ros_vector = new double[configurations]();
int *nshl_vector = new int[configurations]();
double **rcf_vector = new double*[configurations];
+ int max_layers = 0;
last_configuration = 0;
for (int i113 = 1; i113 <= fnsph; i113++) {
if (iog_vector[i113 - 1] < i113) continue;
@@ -705,6 +719,8 @@ ScattererConfiguration* ScattererConfiguration::from_dedfb(const std::string& de
re = regex("[0-9]+");
regex_search(str_target, m, re);
nshl_vector[last_configuration - 1] = stoi(m.str());
+ if (max_layers < nshl_vector[last_configuration - 1] + 1)
+ max_layers = nshl_vector[last_configuration - 1] + 1;
str_target = m.suffix().str();
re = regex("-?[0-9]+\\.[0-9]+([eEdD][-+]?[0-9]+)?");
regex_search(str_target, m, re);
@@ -725,10 +741,10 @@ ScattererConfiguration* ScattererConfiguration::from_dedfb(const std::string& de
} // ns112 loop
} // i113 loop
- dcomplex ***dc0m = new dcomplex**[configurations];
- dcomplex *dc0 = new dcomplex[configurations]();
+ dcomplex ***dc0m = new dcomplex**[max_layers];
+ dcomplex *dc0 = new dcomplex[max_layers]();
int dim3 = (fidfc == 0) ? fnxi : 1;
- for (int di = 0; di < configurations; di++) {
+ for (int di = 0; di < max_layers; di++) {
dc0m[di] = new dcomplex*[fnsph];
for (int dj = 0; dj < fnsph; dj++) dc0m[di][dj] = new dcomplex[dim3]();
} // di loop
@@ -763,22 +779,10 @@ ScattererConfiguration* ScattererConfiguration::from_dedfb(const std::string& de
delete[] dc0;
ScattererConfiguration *config = new ScattererConfiguration(
- fnsph,
- configurations,
- variable_vector,
- fnxi,
- variable_name,
- iog_vector,
- ros_vector,
- nshl_vector,
- rcf_vector,
- fidfc,
- dc0m,
- (fies > 0),
- fexdc,
- fwp,
- fxip
- );
+ fnsph, configurations, variable_vector, fnxi, variable_name,
+ iog_vector, ros_vector, nshl_vector, rcf_vector, fidfc,
+ dc0m, (fies > 0), fexdc, fwp, fxip
+ );
delete[] file_lines;
delete[] variable_vector;
return config;
@@ -864,21 +868,9 @@ ScattererConfiguration* ScattererConfiguration::from_hdf5(const std::string& fil
status = hdf_file->close();
delete hdf_file;
conf = new ScattererConfiguration(
- nsph,
- configuration_count,
- xi_vec,
- nxi,
- "XIV",
- iog,
- ros_vector,
- nshl_vector,
- rcf_vector,
- _idfc,
- dc0m,
- (ies == 1),
- _exdc,
- _wp,
- _xip
+ nsph, configuration_count, xi_vec, nxi, "XIV",
+ iog, ros_vector, nshl_vector, rcf_vector, _idfc,
+ dc0m, (ies == 1), _exdc, _wp, _xip
);
delete[] xi_vec;
}
@@ -932,9 +924,13 @@ ScattererConfiguration* ScattererConfiguration::from_legacy(const std::string& f
for (int nsi = 0; nsi < nsh; nsi++)
input.read(reinterpret_cast<char *>(&(_rcf_vec[last_configuration - 1][nsi])), sizeof(double));
}
+ int max_layers = 0;
+ for (int li = 0; li < configurations; li++) {
+ if (max_layers < _nshl_vec[li]) max_layers = _nshl_vec[li];
+ }
_dc0m = new dcomplex**[configurations];
int dim3 = (_idfc == 0) ? _nxi : 1;
- for (int di = 0; di < configurations; di++) {
+ for (int di = 0; di < max_layers; di++) {
_dc0m[di] = new dcomplex*[_nsph];
for (int dj = 0; dj < _nsph; dj++) _dc0m[di][dj] = new dcomplex[dim3]();
} // di loop
@@ -995,7 +991,7 @@ void ScattererConfiguration::print() {
for (int i = 0; i < _number_of_scales; i++) printf("\t%lg", _scale_vec[i]);
printf("\t]\n");
printf("DC0M = [\n");
- for (int i = 0; i < _configurations; i++) {
+ for (int i = 0; i < _max_layers; i++) {
printf(" [\n");
for (int j = 0; j < _number_of_spheres; j++) {
printf(" [");
@@ -1079,7 +1075,7 @@ void ScattererConfiguration::write_hdf5(const std::string& file_name) {
}
int dim3 = (idfc == 0) ? _number_of_scales : 1;
- int dc0m_size = 2 * dim3 * _number_of_spheres * _configurations;
+ int dc0m_size = 2 * dim3 * _number_of_spheres * _max_layers;
double *dc0m = new double[dc0m_size]();
int dc0_index = 0;
for (int jxi468 = 1; jxi468 <= _number_of_scales; jxi468++) {
@@ -1376,6 +1372,9 @@ bool ScattererConfiguration::operator ==(const ScattererConfiguration &other) {
if (_idfc != other._idfc) {
return false;
}
+ if (_max_layers != other._max_layers) {
+ return false;
+ }
if (_exdc != other._exdc) {
return false;
}
@@ -1411,13 +1410,15 @@ bool ScattererConfiguration::operator ==(const ScattererConfiguration &other) {
return false;
}
} // rj loop
+ } // ri loop
+ for (int li = 0; li < _max_layers; li++) {
for (int dj = 0; dj < _number_of_spheres; dj++) {
for (int dk = 0; dk < dim3; dk++) {
- if (_dc0_matrix[ri][dj][dk] != other._dc0_matrix[ri][dj][dk]) {
+ if (_dc0_matrix[li][dj][dk] != other._dc0_matrix[li][dj][dk]) {
return false;
}
} // dk loop
} // dj loop
- } // ri loop
+ }
return true;
}