.gitlab-ci.yml

@@ -55,7 +55,7 @@ windows:
     - pwd
     - echo "#--- CONFIGURE ---"
     - cmake --version
-    - cmake -G "Visual Studio 16 2019" -A x64 -T host=x64 -DLIB_MAN=OFF -DQTDIR="$QT_MSVC_DIR" -DQt5_DIR="$QTCMake_DIR/Qt5" -DQt5Test_DIR="$QTCMake_DIR/Qt5Test" -DCMAKE_INCLUDE_PATH="$OPT_DIR/include;$BOOST_INCLUDE_DIR" -DCMAKE_LIBRARY_PATH="$OPT_DIR/lib;$BOOST_LIB_DIR" -DCMAKE_C_COMPILER="cl.exe" -DCMAKE_CXX_COMPILER="cl.exe" -B. ..
+    - cmake -G "Visual Studio 16 2019" -A x64 -T host=x64 -DLIB_MAN=OFF -DCMAKE_PREFIX_PATH="$OPT_DIR" -DQTDIR="$QT_MSVC_DIR" -DQt5_DIR="$QTCMake_DIR/Qt5" -DQt5Test_DIR="$QTCMake_DIR/Qt5Test" -DCMAKE_INCLUDE_PATH="$BOOST_INCLUDE_DIR" -DCMAKE_LIBRARY_PATH="$BOOST_LIB_DIR" -DCMAKE_C_COMPILER="cl.exe" -DCMAKE_CXX_COMPILER="cl.exe" -B. ..
     - echo "#--- BUILD ---"
     - pwd
     - if($CI_PIPELINE_SOURCE -eq "schedule") { cmake --build . --target clean }

CMakeLists.txt

@@ -175,9 +175,6 @@ if(BORNAGAIN_TIDY)
     set(CMAKE_CXX_CLANG_TIDY "clang-tidy") # has effect only if compiler is clang; uses .clang-tidy
 endif()
 
-################################## TEMPORARY formfactor ####################################
-add_subdirectory(ff)
-
 # core components
 foreach(lib ${CoreComponents})
     add_subdirectory(${lib})

Sample/CMakeLists.txt

@@ -21,7 +21,7 @@ set(${lib}_LIBRARY ${lib} PARENT_SCOPE)
 target_link_libraries(${lib}
     PUBLIC
     ${BornAgainParam_LIBRARY}
-    formfactor
+    # formfactor
     )
 target_include_directories(${lib}
     PUBLIC

Sample/HardParticle/IFormFactorPolyhedron.cpp

@@ -17,8 +17,8 @@
 //! "Form factor (Fourier shape transform) of polygon and polyhedron."
 
 #include "Sample/HardParticle/IFormFactorPolyhedron.h"
-#include <ff/PolyhedralComponents.h>
-#include <ff/Polyhedron.h>
+#include "Sample/ff/PolyhedralComponents.h"
+#include "Sample/ff/Polyhedron.h"
 
 // #ifdef ALGORITHM_DIAGNOSTIC // TODO restore
 // void IFormFactorPolyhedron::setLimits(double _q, int _n)

Sample/HardParticle/IFormFactorPolyhedron.h

@@ -17,7 +17,7 @@
 #define BORNAGAIN_SAMPLE_HARDPARTICLE_IFORMFACTORPOLYHEDRON_H
 
 #include "Sample/Scattering/IBornFF.h"
-#include <ff/PolyhedralTopology.h>
+#include "Sample/ff/PolyhedralTopology.h"
 #include <memory>
 
 namespace ff {

Sample/HardParticle/Prism.h

@@ -20,8 +20,8 @@
 #ifndef BORNAGAIN_SAMPLE_HARDPARTICLE_PRISM_H
 #define BORNAGAIN_SAMPLE_HARDPARTICLE_PRISM_H
 
-#include <ff/PolyhedralComponents.h>
-#include <ff/PolyhedralTopology.h>
+#include "Sample/ff/PolyhedralComponents.h"
+#include "Sample/ff/PolyhedralTopology.h"
 #include <memory>
 
 class Prism {

ff/PolyhedralComponents.cpp → Sample/ff/PolyhedralComponents.cpp

@@ -12,8 +12,8 @@
 //
 //  ************************************************************************************************
 
-#include "ff/PolyhedralComponents.h"
-#include "ff/Factorial.h"
+#include "Sample/ff/PolyhedralComponents.h"
+#include "Sample/ff/Factorial.h"
 
 #include <iomanip>
 #include <stdexcept>

ff/Polyhedron.cpp → Sample/ff/Polyhedron.cpp

@@ -16,9 +16,9 @@
 //! by Joachim Wuttke, entitled
 //! "Numerically stable form factor of any polygon and polyhedron"
 
-#include "ff/Polyhedron.h"
-#include "ff/PolyhedralComponents.h"
-#include "ff/PolyhedralTopology.h"
+#include "Sample/ff/Polyhedron.h"
+#include "Sample/ff/PolyhedralComponents.h"
+#include "Sample/ff/PolyhedralTopology.h"
 #include <stdexcept>
 
 #ifdef ALGORITHM_DIAGNOSTIC_LEVEL2

Tests/Functional/PyStd/Check.cpp

@@ -54,7 +54,7 @@ std::unique_ptr<OutputData<double>> domainData(const std::string& test_name,
 #endif
     std::cout << "- system call: " << sys_command << std::endl;
     int err = std::system(sys_command.c_str());
-    std::cout << "- system call returned " << err << std::endl;
+    std::cout << "- system call returned " << err << " (0x" << std::hex << err << ")" << std::endl;
     if (err)
         throw std::runtime_error("Exported Python script did not execute properly");
 

Tests/Unit/Numeric/FormFactorSpecializationTest.cpp

 #include "Sample/HardParticle/HardParticles.h"
 #include "Tests/GTestWrapper/google_test.h"
 #include "Tests/Unit/Numeric/MultiQTestbed.h"
-#include <ff/PolyhedralComponents.h> // for diagnostic
+#include "Sample/ff/PolyhedralComponents.h" // for diagnostic
 
 //! Compare form factor for particle shapes A and B, where A is given special
 //! parameter values so that it coincides with the more symmetric B.

Tests/Unit/Numeric/FormFactorSymmetryTest.cpp

@@ -2,7 +2,7 @@
 #include "Sample/HardParticle/HardParticles.h"
 #include "Tests/GTestWrapper/google_test.h"
 #include "Tests/Unit/Numeric/MultiQTestbed.h"
-#include <ff/PolyhedralComponents.h> // for diagnostic
+#include "Sample/ff/PolyhedralComponents.h" // for diagnostic
 
 //! Check that form factors are invariant when q is transformed according to particle symmetry.
 

auto/Wrap/doxygenSample.i

@@ -5046,6 +5046,154 @@ Sets the relative weight of this layout.
 ";
 
 
+// File: classff_1_1PolygonalTopology.xml
+%feature("docstring") ff::PolygonalTopology "
+
+For internal use in  PolyhedralFace.
+
+C++ includes: PolyhedralTopology.h
+";
+
+
+// File: classff_1_1PolyhedralEdge.xml
+%feature("docstring") ff::PolyhedralEdge "
+
+One edge of a polygon, for form factor computation.
+
+C++ includes: PolyhedralComponents.h
+";
+
+%feature("docstring")  ff::PolyhedralEdge::PolyhedralEdge "ff::PolyhedralEdge::PolyhedralEdge(R3 Vlow, R3 Vhig)
+";
+
+%feature("docstring")  ff::PolyhedralEdge::E "R3 ff::PolyhedralEdge::E() const
+";
+
+%feature("docstring")  ff::PolyhedralEdge::R "R3 ff::PolyhedralEdge::R() const
+";
+
+%feature("docstring")  ff::PolyhedralEdge::qE "complex_t ff::PolyhedralEdge::qE(C3 q) const
+";
+
+%feature("docstring")  ff::PolyhedralEdge::qR "complex_t ff::PolyhedralEdge::qR(C3 q) const
+";
+
+%feature("docstring")  ff::PolyhedralEdge::contrib "complex_t ff::PolyhedralEdge::contrib(int m, C3 qpa, complex_t qrperp) const
+
+Returns sum_l=0^M/2 u^2l v^(M-2l) / (2l+1)!(M-2l)! - vperp^M/M! 
+";
+
+
+// File: classff_1_1PolyhedralFace.xml
+%feature("docstring") ff::PolyhedralFace "
+
+A polygon, for form factor computation.
+
+C++ includes: PolyhedralComponents.h
+";
+
+%feature("docstring")  ff::PolyhedralFace::PolyhedralFace "ff::PolyhedralFace::PolyhedralFace(const std::vector< R3 > &_V=std::vector< R3 >(), bool _sym_S2=false)
+
+Sets internal variables for given vertex chain.
+
+Parameters:
+-----------
+
+V: 
+oriented vertex list
+
+_sym_S2: 
+true if face has a perpedicular two-fold symmetry axis 
+";
+
+%feature("docstring")  ff::PolyhedralFace::area "double ff::PolyhedralFace::area() const
+";
+
+%feature("docstring")  ff::PolyhedralFace::pyramidalVolume "double ff::PolyhedralFace::pyramidalVolume() const
+";
+
+%feature("docstring")  ff::PolyhedralFace::radius3d "double ff::PolyhedralFace::radius3d() const
+";
+
+%feature("docstring")  ff::PolyhedralFace::normalProjectionConj "complex_t ff::PolyhedralFace::normalProjectionConj(C3 q) const
+
+Returns conj(q)*normal [BasicVector3D::dot is antilinear in 'this' argument]. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::ff_n "complex_t ff::PolyhedralFace::ff_n(int n, C3 q) const
+
+Returns contribution qn*f_n [of order q^(n+1)] from this face to the polyhedral form factor. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::ff "complex_t ff::PolyhedralFace::ff(C3 q, bool sym_Ci) const
+
+Returns the contribution ff(q) of this face to the polyhedral form factor. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::ff_2D "complex_t ff::PolyhedralFace::ff_2D(C3 qpa) const
+
+Returns the two-dimensional form factor of this face, for use in a prism. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::ff_2D_direct "complex_t ff::PolyhedralFace::ff_2D_direct(C3 qpa) const
+
+Two-dimensional form factor, for use in prism, from sum over edge form factors. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::ff_2D_expanded "complex_t ff::PolyhedralFace::ff_2D_expanded(C3 qpa) const
+
+Two-dimensional form factor, for use in prism, from power series. 
+";
+
+%feature("docstring")  ff::PolyhedralFace::assert_Ci "void ff::PolyhedralFace::assert_Ci(const PolyhedralFace &other) const
+
+Throws if deviation from inversion symmetry is detected. Does not check vertices. 
+";
+
+
+// File: classff_1_1PolyhedralTopology.xml
+%feature("docstring") ff::PolyhedralTopology "
+
+For internal use in  IFormFactorPolyhedron.
+
+C++ includes: PolyhedralTopology.h
+";
+
+
+// File: classff_1_1Polyhedron.xml
+%feature("docstring") ff::Polyhedron "
+
+A polyhedron, implementation class for use in  IFormFactorPolyhedron.
+
+C++ includes: Polyhedron.h
+";
+
+%feature("docstring")  ff::Polyhedron::Polyhedron "ff::Polyhedron::Polyhedron(const PolyhedralTopology &topology, double z_bottom, const std::vector< R3 > &vertices)
+";
+
+%feature("docstring")  ff::Polyhedron::Polyhedron "ff::Polyhedron::Polyhedron(const Polyhedron &)=delete
+";
+
+%feature("docstring")  ff::Polyhedron::assert_platonic "void ff::Polyhedron::assert_platonic() const
+";
+
+%feature("docstring")  ff::Polyhedron::volume "double ff::Polyhedron::volume() const
+";
+
+%feature("docstring")  ff::Polyhedron::radius "double ff::Polyhedron::radius() const
+";
+
+%feature("docstring")  ff::Polyhedron::vertices "const std::vector< R3 > ff::Polyhedron::vertices() const
+";
+
+%feature("docstring")  ff::Polyhedron::evaluate_for_q "complex_t ff::Polyhedron::evaluate_for_q(const C3 &q) const
+
+needed for topZ, bottomZ computation
+
+Returns the form factor F(q) of this polyhedron, respecting the offset z_bottom. 
+";
+
+
 // File: classPrism.xml
 %feature("docstring") Prism "";
 
@@ -5419,43 +5567,43 @@ C++ includes: ZLimits.h
 ";
 
 
-// File: namespace_0d124.xml
+// File: namespace_0d130.xml
 
 
-// File: namespace_0d128.xml
+// File: namespace_0d134.xml
 
 
-// File: namespace_0d132.xml
+// File: namespace_0d138.xml
 
 
-// File: namespace_0d142.xml
+// File: namespace_0d148.xml
 
 
-// File: namespace_0d144.xml
+// File: namespace_0d150.xml
 
 
 // File: namespace_0d16.xml
 
 
-// File: namespace_0d173.xml
+// File: namespace_0d179.xml
 
 
 // File: namespace_0d2.xml
 
 
-// File: namespace_0d201.xml
+// File: namespace_0d207.xml
 
 
-// File: namespace_0d214.xml
+// File: namespace_0d220.xml
 
 
-// File: namespace_0d224.xml
+// File: namespace_0d230.xml
 
 
-// File: namespace_0d246.xml
+// File: namespace_0d252.xml
 
 
-// File: namespace_0d259.xml
+// File: namespace_0d265.xml
 
 
 // File: namespace_0d36.xml
@@ -5470,6 +5618,15 @@ C++ includes: ZLimits.h
 // File: namespace_0d44.xml
 
 
+// File: namespace_0d46.xml
+
+
+// File: namespace_0d47.xml
+
+
+// File: namespace_0d50.xml
+
+
 // File: namespacebake.xml
 %feature("docstring")  bake::CubicLattice "Lattice3D bake::CubicLattice(double a)
 
@@ -5720,6 +5877,13 @@ Returns a body-centered cubic (cI) lattice with edge length a. TODO: Clarify mea
 // File: namespaceff.xml
 
 
+// File: namespaceff__aux.xml
+%feature("docstring")  ff_aux::generateReciprocalFactorialArray "constexpr std::array<double, N> ff_aux::generateReciprocalFactorialArray()
+
+Returns a compile-time generated std::array of reciprocal factorials. 
+";
+
+
 // File: namespaceMaterialUtils.xml
 %feature("docstring")  MaterialUtils::ScalarReducedPotential "complex_t MaterialUtils::ScalarReducedPotential(complex_t n, R3 k, double n_ref)
 
@@ -5978,6 +6142,24 @@ Used by the hard sphere and by several soft sphere classes.
 // File: IPeakShape_8h.xml
 
 
+// File: Factorial_8h.xml
+
+
+// File: PolyhedralComponents_8cpp.xml
+
+
+// File: PolyhedralComponents_8h.xml
+
+
+// File: PolyhedralTopology_8h.xml
+
+
+// File: Polyhedron_8cpp.xml
+
+
+// File: Polyhedron_8h.xml
+
+
 // File: FormFactorAnisoPyramid_8cpp.xml
 
 
@@ -6750,6 +6932,9 @@ Generate vertices of centered ellipse with given semi-axes at height z.
 // File: dir_7b210e8d28f50f0c519681ee1b473363.xml
 
 
+// File: dir_8dce49f7ddb29807dd12921987aafe35.xml
+
+
 // File: dir_844f24c588eea1b259def164cc466f1a.xml
 
 

ff/CMakeLists.txt

-set(lib formfactor)
-
-file(GLOB src_files *.cpp)
-set(api_files Polyhedron.h PolyhedralTopology.h PolyhedralComponents.h)
-
-add_library(${lib} ${src_files})
-
-target_include_directories(${lib}
-    PUBLIC
-    $<BUILD_INTERFACE:${CMAKE_SOURCE_DIR}>
-    $<INSTALL_INTERFACE:include>
-    )
-target_include_directories(${lib} PRIVATE ${LibHeinz_INCLUDE_DIR})
-
-set_target_properties(
-    ${lib} PROPERTIES
-    OUTPUT_NAME ${lib}
-    VERSION ${formfactor_VERSION}
-    SOVERSION ${formfactor_VERSION_MAJOR})
-
-install(
-    TARGETS ${lib}
-    EXPORT formfactorTargets
-    LIBRARY DESTINATION lib
-    RUNTIME DESTINATION lib
-    ARCHIVE DESTINATION lib
-    COMPONENT Libraries)
-
-install(
-    FILES ${api_files}
-    DESTINATION include/ff
-    COMPONENT Headers)