mirror of
https://github.com/triqs/dft_tools
synced 2024-12-27 06:43:40 +01:00
231 lines
12 KiB
C++
231 lines
12 KiB
C++
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/*******************************************************************************
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*
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* TRIQS: a Toolbox for Research in Interacting Quantum Systems
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*
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* Copyright (C) 2011 by O. Parcollet
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*
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* TRIQS is free software: you can redistribute it and/or modify it under the
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* terms of the GNU General Public License as published by the Free Software
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* Foundation, either version 3 of the License, or (at your option) any later
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* version.
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*
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* TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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* FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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* details.
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*
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* You should have received a copy of the GNU General Public License along with
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* TRIQS. If not, see <http://www.gnu.org/licenses/>.
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*
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******************************************************************************/
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#ifndef TRIQS_ARRAYS_H5_COMMON_H
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#define TRIQS_ARRAYS_H5_COMMON_H
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#include <H5Cpp.h>
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#include "hdf5_hl.h"
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#include "../cache.hpp"
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#include <boost/type_traits/is_complex.hpp>
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#include <boost/utility/enable_if.hpp>
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template<typename T> std::string get_triqs_hdf5_data_scheme(T const & ) { return "";}
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namespace triqs { namespace arrays { namespace h5 {
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using namespace H5;
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// conversion of C type to HDF5 native
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inline PredType native_type_from_C(char) { return PredType::NATIVE_CHAR; }
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inline PredType native_type_from_C(signed char) { return PredType::NATIVE_SCHAR; }
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inline PredType native_type_from_C(unsigned char) { return PredType::NATIVE_UCHAR; }
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inline PredType native_type_from_C(short) { return PredType::NATIVE_SHORT; }
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inline PredType native_type_from_C(unsigned short) { return PredType::NATIVE_USHORT; }
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inline PredType native_type_from_C(int) { return PredType::NATIVE_INT; }
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inline PredType native_type_from_C(unsigned) { return PredType::NATIVE_UINT; }
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inline PredType native_type_from_C(long) { return PredType::NATIVE_LONG; }
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inline PredType native_type_from_C(unsigned long) { return PredType::NATIVE_ULONG; }
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inline PredType native_type_from_C(long long) { return PredType::NATIVE_LLONG; }
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inline PredType native_type_from_C(unsigned long long) { return PredType::NATIVE_ULLONG; }
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inline PredType native_type_from_C(float) { return PredType::NATIVE_FLOAT; }
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inline PredType native_type_from_C(double) { return PredType::NATIVE_DOUBLE; }
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inline PredType native_type_from_C(long double) { return PredType::NATIVE_LDOUBLE; }
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inline PredType native_type_from_C(bool) { return PredType::NATIVE_SCHAR; }
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inline PredType native_type_from_C(std::string) { return PredType::C_S1; }
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// conversion of C type to HDF5 native
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// NEED TO CHANGE THIS ? It is not standard... We should fix a standard or have a trait
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inline PredType h5_type_from_C(char) { return PredType::NATIVE_CHAR; }
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inline PredType h5_type_from_C(signed char) { return PredType::NATIVE_SCHAR; }
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inline PredType h5_type_from_C(unsigned char) { return PredType::NATIVE_UCHAR; }
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inline PredType h5_type_from_C(short) { return PredType::NATIVE_SHORT; }
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inline PredType h5_type_from_C(unsigned short) { return PredType::NATIVE_USHORT; }
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inline PredType h5_type_from_C(int) { return PredType::NATIVE_INT; }
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inline PredType h5_type_from_C(unsigned) { return PredType::NATIVE_UINT; }
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inline PredType h5_type_from_C(long) { return PredType::NATIVE_LONG; }
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inline PredType h5_type_from_C(unsigned long) { return PredType::NATIVE_ULONG; }
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inline PredType h5_type_from_C(long long) { return PredType::NATIVE_LLONG; }
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inline PredType h5_type_from_C(unsigned long long) { return PredType::NATIVE_ULLONG; }
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inline PredType h5_type_from_C(float) { return PredType::NATIVE_FLOAT; }
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inline PredType h5_type_from_C(double) { return PredType::NATIVE_DOUBLE; }
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inline PredType h5_type_from_C(long double) { return PredType::NATIVE_LDOUBLE; }
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inline PredType h5_type_from_C(bool) { return PredType::NATIVE_SCHAR; }
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inline PredType h5_type_from_C(std::string) { return PredType::C_S1; }
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// If it is complex<T> return T else T
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template<typename T> struct remove_complex { typedef T type;};
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template<typename T> struct remove_complex<std::complex<T> > { typedef T type;};
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template <typename ArrayType >
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PredType data_type_mem ( ArrayType const & A) {
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return native_type_from_C(typename remove_complex<typename ArrayType::value_type>::type());
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}
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template <typename S >
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PredType data_type_mem_scalar ( S const & A) {
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return native_type_from_C(typename remove_complex<S>::type());
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}
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// the type of data to put in the file_or_group
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template <typename V >
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PredType data_type_file ( V const & ) { return h5_type_from_C(typename remove_complex<V>::type());}
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// the pointer on the start of data
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template <typename ArrayType >
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TYPE_DISABLE_IF ( void *, boost::is_complex<typename ArrayType::value_type> )
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data ( ArrayType const & A) { return &(A.storage()[0]);}
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template <typename ArrayType >
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TYPE_ENABLE_IF ( void *, boost::is_complex<typename ArrayType::value_type> )
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data ( ArrayType const & A) {
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typedef typename ArrayType::value_type::value_type T;
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std::complex<T> * p = &(A.storage()[0]);
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return reinterpret_cast<T*>(p);
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}
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// dataspace from lengths and strides. Correct for the complex. strides must be >0
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template<int R, bool IsComplex>
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H5::DataSpace dataspace_from_LS (
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mini_vector<hsize_t, R> const & Ltot,
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mini_vector<hsize_t, R> const & L,
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mini_vector<hsize_t, R> const & S,
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mini_vector<hsize_t, R> const & offset = mini_vector<hsize_t,R>() ) {
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#ifdef TRIQS_ARRAYS_DEBUG_H5_SLICE
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std::cerr << "total lens in dataspace_from_LS"<< Ltot.to_string() << std::endl ;
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std::cerr << "lens in dataspace_from_LS"<< L.to_string() << std::endl ;
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std::cerr << "Strides in dataspace_from_LS "<< S.to_string() << std::endl ;
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std::cerr << "offset in dataspace_from_LS"<< offset.to_string() << std::endl ;
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#endif
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static const unsigned int rank = R + (IsComplex ? 1 : 0);
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hsize_t totdimsf[rank], dimsf [rank], stridesf[rank], offsetf[rank]; // dataset dimensions
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for (size_t u=0; u<R ; ++u) { offsetf[u] = offset[u]; dimsf[u] = L[u]; totdimsf[u] = Ltot[u]; stridesf[u] = S[u]; }
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if (IsComplex) { offsetf[rank-1]=0; dimsf[rank-1]=2; totdimsf[rank-1] = 2; stridesf[rank-1]=1; }
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DataSpace ds ( rank, totdimsf );
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ds.selectHyperslab (H5S_SELECT_SET , dimsf, offsetf, stridesf);
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return ds;
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}
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// the dataspace corresponding to the array. Contiguous data only...
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template <typename ArrayType >
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H5::DataSpace data_space ( ArrayType const & A) {
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static const unsigned int R = ArrayType::rank;
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mini_vector<hsize_t,R> S;
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mini_vector<std::ptrdiff_t,R> const & S1 ( A.indexmap().strides() );
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for (size_t u=0; u<R ; ++u) {
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if (S1[u]<=0) TRIQS_RUNTIME_ERROR<<" negative strides not permitted in h5";
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S[u] =1;
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}
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if (!A.indexmap().is_contiguous()) TRIQS_RUNTIME_ERROR<<" h5 : internal error : array not contiguous";
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static const bool is_complex = boost::is_complex<typename ArrayType::value_type>::value;
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return dataspace_from_LS<R,is_complex > ( A.indexmap().domain().lengths(),A.indexmap().domain().lengths(), S);
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}
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/******************** resize or check the size ****************************************************/
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template <typename A> ENABLE_IF(is_amv_value_class<A>)
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resize_or_check ( A & a, mini_vector<size_t,A::rank> const & dimsf ) { a.resize( indexmaps::cuboid::domain_t<A::rank>( dimsf)); }
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template <typename A> ENABLE_IF(is_amv_view_class<A>)
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resize_or_check ( A const & a, mini_vector<size_t,A::rank> const & dimsf ) {
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if (a.indexmap().domain().lengths() != dimsf) TRIQS_RUNTIME_ERROR<<"Dimension error : the view can not be resized : "
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<< "\n in file : "<< dimsf.to_string()
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<< "\n in view : "<<a.indexmap().domain().lengths().to_string() ;
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}
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#define TRIQS_ARRAYS_H5_CATCH_EXCEPTION \
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catch( triqs::runtime_error error) { throw triqs::runtime_error() << error.what();}\
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catch( H5::FileIException error ) { error.printError(); TRIQS_RUNTIME_ERROR<<"H5 File error"; }\
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catch( H5::DataSetIException error ) { error.printError(); TRIQS_RUNTIME_ERROR<<"H5 DataSet error"; }\
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catch( H5::DataSpaceIException error ) { error.printError(); TRIQS_RUNTIME_ERROR<<"H5 DataSpace error"; }\
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catch( H5::DataTypeIException error ) { error.printError(); TRIQS_RUNTIME_ERROR<<"H5 DataType error"; }\
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catch( H5::AttributeIException error ) { error.printError(); TRIQS_RUNTIME_ERROR<<"H5 Attribute error"; }\
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catch(...) { TRIQS_RUNTIME_ERROR<<"H5 unknown error";}
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/****************** WRITE attribute *********************************************/
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/*inline void write_attribute2 ( H5::H5Object const & grp, std::string obj_name, std::string attr_name, std::string value ) {
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herr_t err = H5LTset_attribute_string(grp.getId(),obj_name.c_str(),attr_name.c_str(), , value.c_str() ) ;
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if (err<0) TRIQS_RUNTIME_ERROR << "Error in setting attribute "<< name << " to " << value;
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}
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*/
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/****************** Write string attribute *********************************************/
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inline void write_string_attribute ( H5::H5Object const * obj, std::string name, std::string value ) {
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DataSpace attr_dataspace = DataSpace(H5S_SCALAR);
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// Create new string datatype for attribute
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StrType strdatatype(PredType::C_S1, value.size());
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// Set up write buffer for attribute
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//const H5std_string strwritebuf (value);
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// Create attribute and write to it
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Attribute myatt_in = obj->createAttribute(name.c_str(), strdatatype, attr_dataspace);
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//myatt_in.write(strdatatype, strwritebuf);
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myatt_in.write(strdatatype, (void *)(value.c_str()));
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}
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/****************** Read string attribute *********************************************/
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/// Return the attribute name of obj, and "" if the attribute does not exist.
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inline std::string read_string_attribute (H5::H5Object const * obj, std::string name ) {
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std::string value ="";
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Attribute attr;
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if (H5LTfind_attribute(obj -> getId(), name.c_str() )==0) return value;// not present
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// can not find how to get the size with hl. Using full interface
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//herr_t err2 = H5LTget_attribute_string(gr.getId(), x.c_str(), name.c_str() , &(buf.front()) ) ;
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//if (err2 < 0) TRIQS_RUNTIME_ERROR << "Reading a string attribute and got rank !=0";
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//value.append( &(buf.front()) );
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try { attr= obj->openAttribute(name.c_str());}
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catch (H5::AttributeIException) { return value;}
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try {
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DataSpace dataspace = attr.getSpace();
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int rank = dataspace.getSimpleExtentNdims();
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if (rank != 0) TRIQS_RUNTIME_ERROR << "Reading a string attribute and got rank !=0";
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size_t size = attr.getStorageSize();
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StrType strdatatype(PredType::C_S1, size);
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std::vector<char> buf(size+1, 0x00);
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attr.read(strdatatype, (void *)(&buf[0]));
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value.append( &(buf.front()) );
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}
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TRIQS_ARRAYS_H5_CATCH_EXCEPTION;
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return value;
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}
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/****************** Read/Write the special TRIQS_HDF5_data_scheme attribute *********************************************/
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template<typename T>
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inline void write_triqs_hdf5_data_scheme( H5::Group g, T const & obj) {
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write_string_attribute( &g, "TRIQS_HDF5_data_scheme" , get_triqs_hdf5_data_scheme(obj).c_str() ) ;
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// herr_t err = H5LTset_attribute_string(F.getId(), subgroup_name.c_str(), "TRIQS_HDF5_data_scheme" , get_triqs_hdf5_data_scheme(p).c_str() ) ;
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}
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inline std::string read_triqs_hdf5_data_scheme( H5::Group g) { return read_string_attribute( &g, "TRIQS_HDF5_data_scheme") ; }
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/****************** WRITE attribute *********************************************/
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//inline void write_triqs_data_scheme ( H5::H5Object const & grp, std::string obj_name, std::string attr_name, std::string triqs_data_scheme ) {
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// herr_t err = H5LTset_attribute_string(grp.getId(),obj_name.c_str(),attr_name.c_str(), , value.c_str() ) ;
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// if (err<0) TRIQS_RUNTIME_ERROR << "Error in setting attribute "<< name << " to " << value;
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// }
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}}}
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#endif
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