Merge #3259 #3263

3259: cmake: generate version.hpp at compile time to avoid rebuilds r=fweik a=junghans Make version.hpp a proper target. This prevents CMake from rebuilding all source files when a minor change is introduced anywhere in the docs, tests, or CMakeLists.txt files. Significantly reduce the number of source files including version.hpp to limit the number of objects to rebuild when the commit or branch changes. 3263: Clean up rotation flags r=jngrad a=fweik Description of changes: - Single source of truth for the rotation flags - Turned them into enum - Appropriate type - Made `ParticleProperties::rotation` exist idependent of features Co-authored-by: Christoph Junghans <[email protected]> Co-authored-by: Kai Szuttor <[email protected]> Co-authored-by: Christoph Junghans <[email protected]> Co-authored-by: Jean-Noël Grad <[email protected]> Co-authored-by: Florian Weik <[email protected]>
espressomd · Oct 18, 2019 · 0446313 · 0446313
3 parents b2b3aed + 62785c5 + e2945b3
commit 0446313
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Showing 12 changed files with 82 additions and 67 deletions.
diff --git a/cmake/version.cmake b/cmake/version.cmake
@@ -1,32 +1,35 @@
-find_package(Git)
-
-if(GIT_FOUND)
-execute_process(
-  COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
-  WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
-  OUTPUT_VARIABLE GIT_BRANCH
-  OUTPUT_STRIP_TRAILING_WHITESPACE
-)
+if(GIT_EXECUTABLE)
+  # Get the name of the working branch
+  execute_process(
+    COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD
+    WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
+    OUTPUT_VARIABLE GIT_BRANCH
+    OUTPUT_STRIP_TRAILING_WHITESPACE
+  )
 
-# Get the latest abbreviated commit hash of the working branch
-execute_process(
-  COMMAND ${GIT_EXECUTABLE} rev-parse --short HEAD
-  WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
-  OUTPUT_VARIABLE GIT_COMMIT_HASH
-  OUTPUT_STRIP_TRAILING_WHITESPACE
+  # Get the latest abbreviated commit hash of the working branch
+  execute_process(
+    COMMAND ${GIT_EXECUTABLE} rev-parse --short HEAD
+    WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
+    OUTPUT_VARIABLE GIT_COMMIT_HASH
+    OUTPUT_STRIP_TRAILING_WHITESPACE
   )
 
-execute_process(
-  COMMAND "${GIT_EXECUTABLE}" diff-index --quiet HEAD --
-	WORKING_DIRECTORY	"${CMAKE_SOURCE_DIR}"
-  RESULT_VARIABLE res
-  OUTPUT_VARIABLE out
-	OUTPUT_STRIP_TRAILING_WHITESPACE
+  # Get branch status
+  execute_process(
+    COMMAND ${GIT_EXECUTABLE} diff-index --quiet HEAD --
+    WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
+    RESULT_VARIABLE GIT_DIFF_INDEX_RESULT
+    OUTPUT_VARIABLE GIT_DIFF_INDEX_OUTPUT
+    OUTPUT_STRIP_TRAILING_WHITESPACE
   )
+  if(GIT_DIFF_INDEX_RESULT EQUAL 0)
+    set(GIT_STATE "CLEAN")
+  else()
+    set(GIT_STATE "DIRTY")
+  endif()
+
+endif(GIT_EXECUTABLE)
 
-if(res EQUAL 0)
-	set(GIT_STATE "CLEAN")
-else()
-		set(GIT_STATE "DIRTY")
-	endif()
-endif()
+configure_file(${PROJECT_SOURCE_DIR}/src/config/version.hpp.in version.hpp.tmp)
+execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different version.hpp.tmp version.hpp)
diff --git a/src/config/CMakeLists.txt b/src/config/CMakeLists.txt
@@ -38,10 +38,13 @@ add_dependencies(EspressoConfig myconfig check_myconfig generate_config_features
 install(TARGETS EspressoConfig LIBRARY DESTINATION ${PYTHON_INSTDIR}/espressomd)
 target_include_directories(EspressoConfig PUBLIC ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR})
 
+find_package(Git)
 # Parse repository info from git if available
-include(version)
-
-configure_file(
-  ${CMAKE_CURRENT_SOURCE_DIR}/version.hpp.in
-  ${CMAKE_CURRENT_BINARY_DIR}/version.hpp
-  )
+# Run this at build time to avoid rebuilds
+add_custom_target(version COMMAND ${CMAKE_COMMAND}
+  -DPROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
+  -DPROJECT_VERSION=${PROJECT_VERSION}
+  -DGIT_EXECUTABLE=${GIT_EXECUTABLE}
+  -P ${PROJECT_SOURCE_DIR}/cmake/version.cmake)
+set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES version.hpp version.hpp.tmp)
+add_dependencies(EspressoConfig version)
diff --git a/src/config/config.hpp b/src/config/config.hpp
@@ -34,7 +34,6 @@
 #define MPICH_SKIP_MPICXX
 
 #include "config-features.hpp"
-#include "version.hpp"
 
 /** P3M: Default for number of interpolation points of the charge
     assignment function. */

diff --git a/src/config/version.hpp.in b/src/config/version.hpp.in
@@ -1,8 +1,8 @@
 #ifndef VERSION_HPP
 #define VERSION_HPP
 
-#define ESPRESSO_VERSION_MAJOR 5
-#define ESPRESSO_VERSION_MINOR 0
+#define ESPRESSO_VERSION_MAJOR 4
+#define ESPRESSO_VERSION_MINOR 2
 #define ESPRESSO_VERSION "@PROJECT_VERSION@"
 #define GIT_BRANCH "@GIT_BRANCH@"
 #define GIT_COMMIT_HASH "@GIT_COMMIT_HASH@"

diff --git a/src/core/Particle.hpp b/src/core/Particle.hpp
@@ -25,6 +25,15 @@
 #include <utils/Vector.hpp>
 #include <utils/math/quaternion.hpp>
 
+#include <cstdint>
+
+enum : uint8_t {
+  ROTATION_FIXED = 0u,
+  ROTATION_X = 1u,
+  ROTATION_Y = 2u,
+  ROTATION_Z = 4u
+};
+
 /** Properties of a particle which are not supposed to
  *  change during the integration, but have to be known
  *  for all ghosts. Ghosts are particles which are
@@ -46,8 +55,8 @@ struct ParticleProperties {
   constexpr static double mass{1.0};
 #endif /* MASS */
 
-#ifdef ROTATIONAL_INERTIA
   /** rotational inertia */
+#ifdef ROTATIONAL_INERTIA
   Utils::Vector3d rinertia = {1., 1., 1.};
 #else
   static constexpr Utils::Vector3d rinertia = {1., 1., 1.};
@@ -59,7 +68,11 @@ struct ParticleProperties {
 #endif
 
   /** bitfield for the particle axes of rotation */
-  int rotation = 0;
+#ifdef ROTATION
+  uint8_t rotation = ROTATION_FIXED;
+#else
+  static constexpr uint8_t rotation = ROTATION_FIXED;
+#endif
 
   /** charge. */
 #ifdef ELECTROSTATICS
@@ -105,7 +118,7 @@ struct ParticleProperties {
   } vs_relative;
 #endif
 #else  /* VIRTUAL_SITES */
-  static constexpr const bool is_virtual = false;
+  static constexpr bool is_virtual = false;
 #endif /* VIRTUAL_SITES */
 
 #ifdef LANGEVIN_PER_PARTICLE

diff --git a/src/core/io/writer/h5md_core.cpp b/src/core/io/writer/h5md_core.cpp
@@ -24,6 +24,7 @@
 #include "communication.hpp"
 #include "grid.hpp"
 #include "integrate.hpp"
+#include "version.hpp"
 
 #include <vector>
 

diff --git a/src/core/particle_data.cpp b/src/core/particle_data.cpp
@@ -137,7 +137,9 @@ using UpdatePropertyMessage = boost::variant
 #ifdef MEMBRANE_COLLISION
         , UpdateProperty<Utils::Vector3d, &Prop::out_direction>
 #endif
-        , UpdateProperty<int, &Prop::rotation>
+#ifdef ROTATION
+        , UpdateProperty<uint8_t, &Prop::rotation>
+#endif
 #ifdef ELECTROSTATICS
         , UpdateProperty<double, &Prop::q>
 #endif
@@ -166,7 +168,7 @@ using UpdatePropertyMessage = boost::variant
         , UpdateProperty<double, &Prop::gamma_rot>
 #else
         , UpdateProperty<Utils::Vector3d, &Prop::gamma_rot>
-#endif // ROTATIONAL_INERTIA
+#endif // PARTICLE_ANISOTROPY
 #endif // ROTATION
 #endif // LANGEVIN_PER_PARTICLE
 #ifdef EXTERNAL_FORCES
@@ -842,7 +844,8 @@ constexpr Utils::Vector3d ParticleProperties::rinertia;
 #endif
 #ifdef ROTATION
 void set_particle_rotation(int part, int rot) {
-  mpi_update_particle_property<int, &ParticleProperties::rotation>(part, rot);
+  mpi_update_particle_property<uint8_t, &ParticleProperties::rotation>(part,
+                                                                       rot);
 }
 #endif
 #ifdef ROTATION
@@ -1550,10 +1553,6 @@ void pointer_to_temperature(Particle const *p, double const *&res) {
 }
 #endif // LANGEVIN_PER_PARTICLE
 
-void pointer_to_rotation(Particle const *p, int const *&res) {
-  res = &(p->p.rotation);
-}
-
 #ifdef ENGINE
 void pointer_to_swimming(Particle const *p,
                          ParticleParametersSwimming const *&swim) {

diff --git a/src/core/particle_data.hpp b/src/core/particle_data.hpp
@@ -587,7 +587,6 @@ void pointer_to_gamma_rot(Particle const *p, double const *&res);
 #endif
 #endif // LANGEVIN_PER_PARTICLE
 #ifdef ROTATION
-void pointer_to_rotation(Particle const *p, int const *&res);
 #endif
 
 #ifdef ENGINE

diff --git a/src/core/rotation.hpp b/src/core/rotation.hpp
@@ -33,10 +33,6 @@
 #include <utils/Vector.hpp>
 #include <utils/math/quaternion.hpp>
 
-constexpr const int ROTATION_X = 2;
-constexpr const int ROTATION_Y = 4;
-constexpr const int ROTATION_Z = 8;
-
 /** Propagate angular velocities and update quaternions on a particle */
 void propagate_omega_quat_particle(Particle &p);
 

diff --git a/src/python/espressomd/particle_data.pxd b/src/python/espressomd/particle_data.pxd
@@ -23,13 +23,17 @@ from espressomd.utils cimport Vector4d, Vector3d, Vector3i, List, Span
 from espressomd.utils import array_locked
 from libcpp cimport bool
 from libcpp.memory cimport unique_ptr
+from libc cimport stdint
 
 include "myconfig.pxi"
 
 # Import particle data structures and setter functions from particle_data.hpp
 
 cdef extern from "particle_data.hpp":
     # DATA STRUCTURES
+    stdint.uint8_t ROTATION_X
+    stdint.uint8_t ROTATION_Y
+    stdint.uint8_t ROTATION_Z
 
     # Note: Conditional compilation is not possible within ctypedef blocks.
     # Therefore, only member variables are imported here, which are always compiled into Espresso.
@@ -40,6 +44,7 @@ cdef extern from "particle_data.hpp":
         int    mol_id
         int    type
         double mass
+        stdint.uint8_t rotation
 
     ctypedef struct particle_position "ParticlePosition":
         Vector3d p
@@ -98,7 +103,6 @@ cdef extern from "particle_data.hpp":
 
     IF ROTATION:
         void set_particle_rotation(int part, int rot)
-        void pointer_to_rotation(const particle * p, const int * & res)
 
     void set_particle_q(int part, double q)
 

diff --git a/src/python/espressomd/particle_data.pyx b/src/python/espressomd/particle_data.pyx
@@ -44,9 +44,6 @@ def _COORD_FIXED(coord):
 
 COORDS_FIX_MASK = _COORD_FIXED(0) | _COORD_FIXED(1) | _COORD_FIXED(2)
 PARTICLE_EXT_TORQUE = 16
-ROT_X = 2
-ROT_Y = 4
-ROT_Z = 8
 
 # List of particle attributes for pickle and the like
 # Autogenerated from the class. Everything which is of the same
@@ -1060,24 +1057,23 @@ cdef class ParticleHandle:
 
                 rot = 0
                 if _rot[0]:
-                    rot += ROT_X
+                    rot += ROTATION_X
                 if _rot[1]:
-                    rot += ROT_Y
+                    rot += ROTATION_Y
                 if _rot[2]:
-                    rot += ROT_Z
+                    rot += ROTATION_Z
                 set_particle_rotation(self._id, rot) 
 
             def __get__(self):
                 self.update_particle_data()
-                cdef const int * _rot = NULL
-                pointer_to_rotation(self.particle_data, _rot)
-                rot = _rot[0]
+                rot = self.particle_data.p.rotation
+
                 res = np.zeros(3, dtype=int)
-                if rot & ROT_X:
+                if rot & ROTATION_X:
                     res[0] = 1
-                if rot & ROT_Y:
+                if rot & ROTATION_Y:
                     res[1] = 1
-                if rot & ROT_Z:
+                if rot & ROTATION_Z:
                     res[2] = 1
                 return array_locked(res)
 

diff --git a/src/python/espressomd/version.pyx b/src/python/espressomd/version.pyx
@@ -15,6 +15,8 @@
 # You should have received a copy of the GNU General Public License
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
 
+from espressomd.utils import to_str
+
 
 def major():
     """Prints the major version of Espresso.
@@ -38,14 +40,14 @@ def git_branch():
     """Git branch of the build if known, otherwise
        empty.
     """
-    return GIT_BRANCH
+    return to_str(GIT_BRANCH)
 
 
 def git_commit():
     """Git commit of the build if known, otherwise
        empty.
     """
-    return GIT_COMMIT_HASH
+    return to_str(GIT_COMMIT_HASH)
 
 
 def git_state():
@@ -54,4 +56,4 @@ def git_state():
        was not changed from git_commit(), "DIRTY"
        otherwise.
     """
-    return GIT_STATE
+    return to_str(GIT_STATE)