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Remove some warnings
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Update libcifpp dependency
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mhekkel committed Sep 23, 2024
1 parent 33e60a7 commit ddf35dc
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Showing 3 changed files with 6 additions and 5 deletions.
4 changes: 2 additions & 2 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@
cmake_minimum_required(VERSION 3.16)

# set the project name
project(libpdb-redo VERSION 3.1.2 LANGUAGES CXX C)
project(libpdb-redo VERSION 3.1.3 LANGUAGES CXX C)

list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake")

Expand Down Expand Up @@ -114,7 +114,7 @@ endif()

if(NOT PDB_REDO_META)
find_package(newuoa REQUIRED)
find_package(cifpp 5.0.8 REQUIRED)
find_package(cifpp 7.0.6 REQUIRED)
endif()

# Create a revision file, containing the current git version info
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4 changes: 2 additions & 2 deletions src/AtomShape.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -474,7 +474,7 @@ struct AtomShapeImpl
mYi = 0;
mFst = std::vector<double>(st.size(), 0);

auto &D =
auto D =
mElectronScattering ? atom_type_traits(symbol).elsf() : atom_type_traits(symbol).wksf(charge);
auto bIso = clipper::Util::u2b(uIso);

Expand Down Expand Up @@ -551,7 +551,7 @@ struct AtomShapeAnisoImpl : public AtomShapeImpl
: AtomShapeImpl(location, symbol, charge, static_cast<float>(anisou.u_iso()), occupancy, resHigh, resLow, electronScattering)
, mAnisoU(anisou)
{
auto &D =
auto D =
mElectronScattering ? atom_type_traits(symbol).elsf() : atom_type_traits(symbol).wksf(charge);

const float fourpi2 = static_cast<float>(4 * kPI * kPI);
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3 changes: 2 additions & 1 deletion src/DistanceMap.cpp
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Expand Up @@ -353,7 +353,8 @@ std::vector<cif::mm::atom> DistanceMap::near(const cif::mm::atom &atom, float ma

std::vector<cif::mm::atom> result;

auto &atom_site = atom.get_row().get_category();
auto rh = atom.get_row();
auto &atom_site = rh.get_category();

for (size_t i = mIA[ixa]; i < mIA[ixa + 1]; ++i)
{
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