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Merge branch 'develop' of github.com:PDB-REDO/libcifpp into develop

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This commit is contained in:
Maarten L. Hekkelman
2026-04-14 09:35:46 +02:00
parent e692ed6c87 da8e81f871
commit 5d3734e2a5
2 changed files with 3 additions and 72 deletions
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5
CMakeLists.txt
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@@ -360,8 +360,9 @@ else()
endif()
if(NOT STD_CHARCONV_COMPILING)
target_include_directories(cifpp PRIVATE ${FastFloat_INCLUDE_DIRS})
target_compile_definitions(cifpp PRIVATE USE_FAST_FLOAT)
get_target_property(FF_INC_DIR FastFloat::fast_float INTERFACE_INCLUDE_DIRECTORIES)
target_include_directories(cifpp PRIVATE ${FF_INC_DIR})
target_compile_definitions(cifpp PRIVATE USE_FAST_FLOAT)
endif()
if(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")

70
include/cif++/point.hpp
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@@ -902,74 +902,4 @@ quaternion align_points(const std::vector<point> &a, const std::vector<point> &b
/// \brief The RMSd for the points in \a a and \a b
double RMSd(const std::vector<point> &a, const std::vector<point> &b);
// --------------------------------------------------------------------
/**
* @brief Helper class to generate evenly divided points on a sphere
*
* We use a fibonacci sphere to calculate even distribution of the dots
*
* @tparam N The number of points on the sphere is 2 * N + 1
*/
template <int N>
class spherical_dots
{
public:
/// \brief the number of points
constexpr static int P = 2 * N * 1;
/// \brief the *weight* of the fibonacci sphere
constexpr static double W = (4 * std::numbers::pi) / P;
/// \brief the internal storage type
using array_type = typename std::array<point, P>;
/// \brief iterator type
using iterator = typename array_type::const_iterator;
/// \brief singleton instance
static spherical_dots &instance()
{
static spherical_dots sInstance;
return sInstance;
}
/// \brief The number of points
[[nodiscard]] std::size_t size() const { return P; }
/// \brief Access a point by index
const point operator[](uint32_t inIx) const { return m_points[inIx]; }
/// \brief iterator pointing to the first point
[[nodiscard]] iterator begin() const { return m_points.begin(); }
/// \brief iterator pointing past the last point
[[nodiscard]] iterator end() const { return m_points.end(); }
/// \brief return the *weight*,
[[nodiscard]] double weight() const { return W; }
spherical_dots()
{
const double
kGoldenRatio = std::numbers::phi;
auto p = m_points.begin();
for (int32_t i = -N; i <= N; ++i)
{
double lat = std::asin((2.0 * i) / P);
double lon = std::fmod(i, kGoldenRatio) * 2 * std::numbers::pi / kGoldenRatio;
p->m_x = std::sin(lon) * std::cos(lat);
p->m_y = std::cos(lon) * std::cos(lat);
p->m_z = std::sin(lat);
++p;
}
}
private:
array_type m_points;
};
} // namespace cif