Merge branch 'veloxchem'

scanberg · Nov 20, 2024 · ef7a2d3 · ef7a2d3
2 parents 8b52c66 + f9b1cd2
commit ef7a2d3
Show file tree

Hide file tree

Showing 7 changed files with 263 additions and 241 deletions.
diff --git a/ext/mdlib b/ext/mdlib
diff --git a/src/components/ramachandran/ramachandran.cpp b/src/components/ramachandran/ramachandran.cpp
@@ -1271,11 +1271,14 @@ struct Ramachandran : viamd::EventHandler {
             uint32_t frame_end;
             uint32_t frame_stride;
             float sigma;
+            md_allocator_i* alloc;
         };
 
+        md_allocator_i* alloc = md_get_heap_allocator();
+
         uint64_t tex_size = sizeof(vec4_t) * density_tex_dim * density_tex_dim;
         uint64_t alloc_size = sizeof(UserData) + tex_size + alignof(vec4_t);
-        UserData* user_data = (UserData*)md_alloc(md_get_heap_allocator(), sizeof(UserData) + tex_size);
+        UserData* user_data = (UserData*)md_alloc(alloc, alloc_size);
         vec4_t* density_tex = (vec4_t*)NEXT_ALIGNED_ADDRESS(user_data + 1, alignof(vec4_t));
         memset(density_tex, 0, tex_size);
 
@@ -1291,9 +1294,9 @@ struct Ramachandran : viamd::EventHandler {
         user_data->frame_end = frame_end;
         user_data->frame_stride = frame_stride;
         user_data->sigma = blur_sigma;
+        user_data->alloc = alloc;
 
-        task_system::ID async_task = task_system::create_pool_task(STR_LIT("Rama density"), [](void* user_data) {
-            UserData* data = (UserData*)user_data;
+        task_system::ID async_task = task_system::create_pool_task(STR_LIT("Rama density"), [data = user_data]() {
             const float angle_to_coord_scale = 1.0f / (2.0f * PI);
             const float angle_to_coord_offset = 0.5f;
 
@@ -1333,13 +1336,12 @@ struct Ramachandran : viamd::EventHandler {
             data->rep->den_sum[1] = (float)sum[1];
             data->rep->den_sum[2] = (float)sum[2];
             data->rep->den_sum[3] = (float)sum[3];
-        }, user_data);
+        });
 
-        task_system::ID main_task = task_system::create_main_task(STR_LIT("##Update rama texture"), [](void* user_data) {
-            UserData* data = (UserData*)user_data;
+        task_system::ID main_task = task_system::create_main_task(STR_LIT("##Update rama texture"), [data = user_data]() {
             gl::set_texture_2D_data(data->rep->den_tex, data->density_tex, GL_RGBA32F);
-            md_free(md_get_heap_allocator(), data, data->alloc_size);
-        }, user_data);
+            md_free(data->alloc, data, data->alloc_size);
+        });
 
         task_system::set_task_dependency(main_task, async_task);
         task_system::enqueue_task(async_task);

diff --git a/src/components/shapespace/shapespace.cpp b/src/components/shapespace/shapespace.cpp
@@ -379,9 +379,8 @@ struct Shapespace : viamd::EventHandler {
                     md_array_resize(coords,  num_frames * num_structures, arena);
                     MEMSET(weights, 0, md_array_bytes(weights));
                     MEMSET(coords,  0, md_array_bytes(coords));
-                    evaluate_task = task_system::create_pool_task(STR_LIT("Eval Shape Space"), 0, (uint32_t)num_frames, [](uint32_t range_beg, uint32_t range_end, void* user_data, uint32_t thread_num) {
+                    evaluate_task = task_system::create_pool_task(STR_LIT("Eval Shape Space"), (uint32_t)num_frames, [shapespace = this](uint32_t range_beg, uint32_t range_end, uint32_t thread_num) {
                         (void)thread_num;
-                        Shapespace* shapespace = (Shapespace*)user_data;
                         ApplicationState* app_state = shapespace->app_state;
                         const size_t stride = ALIGN_TO(app_state->mold.mol.atom.count, 8);
                         const size_t bytes = stride * 3 * sizeof(float);
@@ -423,7 +422,7 @@ struct Shapespace : viamd::EventHandler {
                             }
                         }
                         md_array_free(xyzw, md_get_heap_allocator());
-                    }, this);
+                    });
 
                     task_system::enqueue_task(evaluate_task);
                 }
+22 −36		benchmark/bench_spatial_hash.c
+0 −3		benchmark/benchmark.c
+2 −2		src/core/md_array.h
+5 −5		src/core/md_parse.h
+39 −9		src/core/md_simd.h
+525 −357		src/core/md_spatial_hash.c
+5 −0		src/core/md_spatial_hash.h
+206 −34		src/core/md_vec_math.h
+1 −1		src/md_gto.c
+18 −19		src/md_script_functions.inl
+25 −4		src/md_types.h
+625 −116		src/md_util.c
+4 −1		src/md_util.h
+56 −17		unittest/test_spatial_hash.c