template <> bool Raster<ushort>::write_pgmfile(const std::string& filename,Progress* target) const
{
ProgressScope progress(height(),"Writing PGM image:\n"+filename,target);
std::ofstream out(filename.c_str(),std::ios::binary);
out << "P5" << std::endl;
out << width() << " " << height() << std::endl;
const ushort m=maximum_scalar_pixel_value();
out << m << std::endl;
for (ConstRowIterator row=row_begin();row!=row_end();++row)
{
progress.step();
for (const ushort* it=row->begin();it!=row->end();++it)
{
const uchar p[2]={uchar((*it)>>8),uchar(*it)};
if (m>=256)
{
// PGM spec is most significant byte first
out.write(reinterpret_cast<const char*>(p),2);
}
else
{
assert(p[0]==0);
out.write(reinterpret_cast<const char*>(p+1),1);
}
}
}
void print ( std::ostream& o = std::cout )
{
const int space = 16;
string buffer(space,' ');
o << buffer;
std::vector< entry_type > entries;
for ( typename Types::iterator ii = types.begin(); ii!=types.end(); ++ii )
{
o << setw(space) << *ii;
entries.push_back( *ii );
}
o << '\n';
for ( row_iterator ii=row_begin(); ii!=row_end(); ++ii )
{
o << setw(space) << ii->first;
unsigned ctr = 0;
for ( column_iterator jj=ii->second.begin(); jj!=ii->second.end(); ++jj )
{
AGAIN:
if ( entries[ctr++] == jj->first ) {
o << setw(space) << jj->second;
} else {
if ( ctr >= entries.size() )
break;
else {
o << setw(space) << "X";
goto AGAIN;
}
}
}
while( ctr++ < entries.size() ) { o << setw(space) << "X"; }
o << '\n';
}
}
template <typename T> const typename Raster<T>::ScalarType Raster<T>::maximum_scalar_pixel_value() const
{
ScalarType m(scalar(*_data));
for (ConstRowIterator row=row_begin();row!=row_end();++row)
for (const T* it=row->begin();it!=row->end();++it)
{
const ScalarType v(scalar(*it));
if (v>m) m=v;
}
return m;
}
template <typename T> void Raster<T>::fill(const T& v)
{
if (contiguous())
{
std::fill(contiguous_begin(),contiguous_end(),v);
}
else
{
for (RowIterator row=row_begin();row!=row_end();++row)
std::fill((*row).begin(),(*row).end(),v);
}
}
Matrix<rows, cols, T> Matrix<rows, cols, T>::operator*(const Matrix<rows, cols, T> &rhs) const
{
Matrix<rows, cols, T> to_return;
for (int i = 0; i < rows; ++i)
{
for (int j = 0; j < cols; ++j)
{
to_return(i, j) = std::inner_product(row_begin(i), row_end(i), rhs.col_begin(j), T(0));
}
}
return(to_return);
}
template <> bool Raster<uchar>::write_pgmfile(const std::string& filename,Progress* target) const
{
ProgressScope progress(height(),"Writing PGM image:\n"+filename,target);
std::ofstream out(filename.c_str(),std::ios::binary);
out << "P5" << std::endl;
out << width() << " " << height() << std::endl;
out << "255" << std::endl;
for (ConstRowIterator row=row_begin();row!=row_end();++row)
{
progress.step();
out.write(reinterpret_cast<const char*>(&(*(row->begin()))),row->size());
}
out.close();
return out;
}
Matrix<rows, rhs_cols, T> Matrix<rows, cols, T>::operator*(const Matrix<rhs_rows, rhs_cols, T> &rhs) const
{
if (cols != rhs_rows)
throw(std::domain_error("Matrix sizes do not match up for multiplication."));
Matrix<rows, rhs_cols, T> to_return;
for (int i = 0; i < rows; ++i)
{
for (int j = 0; j < rhs_cols; ++j)
{
to_return(i, j) = std::inner_product(row_begin(i), row_end(i), rhs.col_begin(j), T(0));
}
}
return(to_return);
}
bool exists( entry_type e1 , entry_type e2 )
{
row_iterator ri = m.find( e1 );
if ( ri == row_end() ) { return false; }
return ri->second.find( e2 ) != ri->second.end();
}
const complex_matrix_type make_ug( const matrix_type& G, const matrix_type& A, const matrix_type& D ) const
{
assert( G.col() == 3 );
assert( A.col() == 3 );
assert( D.col() == 1 );
assert( A.row() == D.row() );
auto const M = make_matrix();
auto const S = G * ( M.inverse() );
matrix_type s( 1, S.row() );
for ( size_type i = 0; i < S.row(); ++ i )
{
s[0][i] = value_type( 0.5 ) * std::sqrt( std::inner_product( S.row_begin( i ), S.row_end( i ), S.row_begin( i ), value_type( 0 ) ) );
}
auto const piomega = 3.141592553590 * feng::inner_product( array_type( M[0][0], M[1][0], M[2][0] ),
feng::cross_product( array_type( M[0][1], M[1][1], M[2][1] ), array_type( M[0][2], M[1][2], M[2][2] ) ) );
auto const atomcellfacte = make_gaussian_electron( s, v0 );
const complex_matrix_type dwss = D * feng::pow( s, value_type( 2 ) );
const complex_matrix_type piag = A * G.transpose();
auto fact = feng::exp( - dwss - piag * complex_type( 0, 6.2831853071796 ) );
std::transform( fact.begin(), fact.end(), atomcellfacte.begin(), fact.begin(), [piomega]( const complex_type f, const value_type a )
{
return f * a / piomega;
} );
complex_matrix_type Ug( fact.col(), 1 );
for ( size_type i = 0; i < fact.col(); ++i )
{
Ug[i][0] = std::accumulate( fact.col_begin( i ), fact.col_end( i ), complex_type() );
//if ( std::abs(Ug[i][0].real()) < 1.0e-8 ) Ug[i][0].real(0);
//if ( std::abs(Ug[i][0].imag()) < 1.0e-8 ) Ug[i][0].imag(0);
}
return Ug;
}