Fix DC0M matrix to adapt to multi-layer case (0236f4c2) · Commits · Giacomo Mulas / NP_TMcode

src/include/Configuration.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -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;

src/libnptm/Configuration.cpp

+52 −51

Original line number	Diff line number	Diff line
		@@ -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
		@@ -763,21 +779,9 @@ 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;
		@@ -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;
		}