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merge veloxchem
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@scanberg
scanberg committed Nov 20, 2024
1 parent ef7a2d3 commit 0d4ac74
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Showing 2 changed files with 10 additions and 72 deletions.
2 changes: 1 addition & 1 deletion ext/mdlib
Submodule mdlib updated 1 files
+8 −0 src/core/md_vec_math.h
80 changes: 9 additions & 71 deletions src/main.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -1310,9 +1310,8 @@ int main(int argc, char** argv) {
const uint32_t traj_frames = (uint32_t)md_trajectory_num_frames(data.mold.traj);
const uint32_t beg_frame = CLAMP((uint32_t)data.timeline.filter.beg_frame, 0, traj_frames-1);
const uint32_t end_frame = CLAMP((uint32_t)data.timeline.filter.end_frame + 1, beg_frame + 1, traj_frames);
uint32_t num_frames = end_frame - beg_frame;
if (num_frames > 0) {
data.tasks.evaluate_filt = task_system::create_pool_task(STR_LIT("Eval Filt"), num_frames, [offset = beg_frame, &data](uint32_t beg, uint32_t end, uint32_t thread_num) {
if (beg_frame != end_frame) {
data.tasks.evaluate_filt = task_system::create_pool_task(STR_LIT("Eval Filt"), end_frame - beg_frame, [offset = beg_frame, &data](uint32_t beg, uint32_t end, uint32_t thread_num) {
(void)thread_num;
md_script_eval_frame_range(data.script.filt_eval, data.script.eval_ir, &data.mold.mol, data.mold.traj, offset + beg, offset + end);
});
Expand Down Expand Up @@ -2020,10 +2019,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {
md_trajectory_frame_header_t headers[4];
md_unit_cell_t unit_cell;

<<<<<<< HEAD
=======
size_t chunk_size;
>>>>>>> veloxchem
size_t count;

float* src_x[4];
Expand All @@ -2047,10 +2043,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {
.mode = mode,
.nearest_frame = nearest_frame,
.frames = { frames[0], frames[1], frames[2], frames[3]},
<<<<<<< HEAD
=======
.chunk_size = chunk_size,
>>>>>>> veloxchem
.count = mol.atom.count,
.src_x = { (float*)mem + stride * 0, (float*)mem + stride * 1, (float*)mem + stride * 2, (float*)mem + stride * 3 },
.src_y = { (float*)mem + stride * 4, (float*)mem + stride * 5, (float*)mem + stride * 6, (float*)mem + stride * 7 },
Expand Down Expand Up @@ -2097,30 +2090,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {
}
});

task_system::ID interp_coord_task = 0;
<<<<<<< HEAD
if (mol.atom.count > 128) {
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), 0, (uint32_t)mol.atom.count, [](uint32_t range_beg, uint32_t range_end, void* user_data, uint32_t thread_num) {
(void)thread_num;
Payload* data = (Payload*)user_data;
size_t count = range_end - range_beg;
float* dst_x = data->dst_x + range_beg;
float* dst_y = data->dst_y + range_beg;
float* dst_z = data->dst_z + range_beg;
const float* src_x[2] = { data->src_x[0] + range_beg, data->src_x[1] + range_beg};
const float* src_y[2] = { data->src_y[0] + range_beg, data->src_y[1] + range_beg};
const float* src_z[2] = { data->src_z[0] + range_beg, data->src_z[1] + range_beg};

md_util_interpolate_linear(dst_x, dst_y, dst_z, src_x, src_y, src_z, count, &data->unit_cell, data->t);
}, &payload);
} else {
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), [](void* user_data) {
Payload* data = (Payload*)user_data;
md_util_interpolate_linear(data->dst_x, data->dst_y, data->dst_z, data->src_x, data->src_y, data->src_z, data->count, &data->unit_cell, data->t);
}, &payload);
}
=======
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), (uint32_t)num_chunks, [data = &payload](uint32_t chunk_beg, uint32_t chunk_end, uint32_t thread_num) {
task_system::ID interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), (uint32_t)num_chunks, [data = &payload](uint32_t chunk_beg, uint32_t chunk_end, uint32_t thread_num) {
(void)thread_num;
size_t range_beg = chunk_beg * data->chunk_size;
size_t range_end = MIN(chunk_end * data->chunk_size, data->count);
Expand All @@ -2134,7 +2104,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {

md_util_interpolate_linear(dst_x, dst_y, dst_z, src_x, src_y, src_z, count, &data->unit_cell, data->t);
});
>>>>>>> veloxchem

tasks[num_tasks++] = load_task;
tasks[num_tasks++] = interp_unit_cell_task;
tasks[num_tasks++] = interp_coord_task;
Expand Down Expand Up @@ -2169,30 +2139,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {
}
});

task_system::ID interp_coord_task = 0;
<<<<<<< HEAD
if (mol.atom.count > 128) {
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), 0, (uint32_t)mol.atom.count, [](uint32_t range_beg, uint32_t range_end, void* user_data, uint32_t thread_num) {
(void)thread_num;
Payload* data = (Payload*)user_data;
size_t count = range_end - range_beg;
float* dst_x = data->dst_x + range_beg;
float* dst_y = data->dst_y + range_beg;
float* dst_z = data->dst_z + range_beg;
const float* src_x[4] = { data->src_x[0] + range_beg, data->src_x[1] + range_beg, data->src_x[2] + range_beg, data->src_x[3] + range_beg};
const float* src_y[4] = { data->src_y[0] + range_beg, data->src_y[1] + range_beg, data->src_y[2] + range_beg, data->src_y[3] + range_beg};
const float* src_z[4] = { data->src_z[0] + range_beg, data->src_z[1] + range_beg, data->src_z[2] + range_beg, data->src_z[3] + range_beg};

md_util_interpolate_cubic_spline(dst_x, dst_y, dst_z, src_x, src_y, src_z, count, &data->unit_cell, data->t, data->s);
}, &payload);
} else {
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), [](void* user_data) {
Payload* data = (Payload*)user_data;
md_util_interpolate_cubic_spline(data->dst_x, data->dst_y, data->dst_z, data->src_x, data->src_y, data->src_z, data->count, &data->unit_cell, data->t, data->s);
}, &payload);
}
=======
interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), (uint32_t)num_chunks, [data = &payload](uint32_t chunk_beg, uint32_t chunk_end, uint32_t thread_num) {
task_system::ID interp_coord_task = task_system::create_pool_task(STR_LIT("## Interp Coord Data"), (uint32_t)num_chunks, [data = &payload](uint32_t chunk_beg, uint32_t chunk_end, uint32_t thread_num) {
(void)thread_num;
size_t range_beg = chunk_beg * chunk_size;
size_t range_end = MIN(chunk_end * chunk_size, data->count);
Expand All @@ -2206,7 +2153,6 @@ static void interpolate_atomic_properties(ApplicationState* state) {

md_util_interpolate_cubic_spline(dst_x, dst_y, dst_z, src_x, src_y, src_z, count, &data->unit_cell, data->t, data->s);
});
>>>>>>> veloxchem

tasks[num_tasks++] = load_task;
tasks[num_tasks++] = interp_unit_cell_task;
Expand All @@ -2232,11 +2178,7 @@ static void interpolate_atomic_properties(ApplicationState* state) {
}
if (state->operations.unwrap_structures) {
size_t num_structures = md_index_data_num_ranges(mol.structure);
<<<<<<< HEAD
task_system::ID unwrap_task = task_system::create_pool_task(STR_LIT("## Unwrap Structures"), 0, (uint32_t)num_structures, [](uint32_t range_beg, uint32_t range_end, void* user_data, uint32_t thread_num) {
=======
task_system::ID unwrap_task = task_system::create_pool_task(STR_LIT("## Unwrap Structures"), (uint32_t)num_structures, [data = &payload](uint32_t range_beg, uint32_t range_end, uint32_t thread_num) {
>>>>>>> veloxchem
(void)thread_num;
for (uint32_t i = range_beg; i < range_end; ++i) {
int32_t* s_idx = md_index_range_beg(data->state->mold.mol.structure, i);
Expand Down Expand Up @@ -2519,9 +2461,12 @@ static void reset_view(ApplicationState* data, bool move_camera, bool smooth_tra
}
}

float max_cell_ext = vec3_reduce_max(mat3_diag(data->mold.mol.unit_cell.basis));
float max_aabb_ext = vec3_reduce_max(vec3_sub(aabb_max, aabb_min));

data->view.camera.near_plane = 1.0f;
data->view.camera.far_plane = 10000.0f;
data->view.trackball_param.max_distance = optimal_dist * 10.0f;
data->view.trackball_param.max_distance = MAX(max_cell_ext, max_aabb_ext) * 10.0f;
}

static bool filter_expression(ApplicationState* data, str_t expr, md_bitfield_t* mask, bool* is_dynamic = NULL, char* error_buf = NULL, int error_cap = 0) {
Expand Down Expand Up @@ -8167,17 +8112,10 @@ static void update_representation(ApplicationState* state, Representation* rep)
rep->filt_is_dirty = false;
}

<<<<<<< HEAD
if (use_colors && rep->filt_is_valid) {
filter_colors(colors, mol.atom.count, &rep->atom_mask);
state->representation.atom_visibility_mask_dirty = true;
md_gl_rep_set_color(rep->md_rep, 0, (uint32_t)mol.atom.count, colors, 0);
=======
if (rep->filt_is_valid) {
filter_colors(colors, mol.atom.count, &rep->atom_mask);
state->representation.atom_visibility_mask_dirty = true;
md_gl_rep_set_color(rep->md_rep, 0, (uint32_t)mol.atom.count, colors, 0);
>>>>>>> veloxchem

#if EXPERIMENTAL_GFX_API
md_gfx_rep_attr_t attributes = {};
Expand Down

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