Skip to content

Commit

Permalink
Working with a task bug
Browse files Browse the repository at this point in the history
  • Loading branch information
@guser40
guser40 committed Sep 3, 2024
1 parent 5dd3a7f commit 246eff5
Showing 1 changed file with 65 additions and 37 deletions.
102 changes: 65 additions & 37 deletions src/components/veloxchem/veloxchem.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -737,7 +737,8 @@ struct VeloxChem : viamd::EventHandler {
draw_list->AddText(text_pos, ImGui::ColorConvertFloat4ToU32({ 0,0,0,1 }), text);
}

static inline void im_sankey_diagram(ImRect area) {
static inline void im_sankey_diagram(ImRect area, Nto* nto) {
md_allocator_i* temp_alloc = md_get_temp_allocator();
/*
* A sankey diagram needs to implement bezier curves, that are connecting two points
*/
Expand All @@ -752,7 +753,7 @@ struct VeloxChem : viamd::EventHandler {
plot_area.Expand({ area.GetWidth() * -(1 - plot_percent), area.GetHeight() * -(1 - plot_percent) });
//draw_list->AddRect(plot_area.Min, plot_area.Max, ImGui::ColorConvertFloat4ToU32({ 1,0,0,1 })); //Use this to draw debug of plot area



////The given data
//const char* names[] = { "THIO", "QUIN" };
Expand All @@ -775,41 +776,43 @@ struct VeloxChem : viamd::EventHandler {

//Bar definitions
const float bar_height = plot_area.GetHeight() * 0.05;
int num_bars = 2;
int num_bars = nto->num_groups;
int num_gaps = num_bars - 1;
float gap_size = plot_area.GetWidth() * 0.05;
float bars_avail_width = plot_area.GetWidth() - gap_size * num_gaps;

//Calculate bar percentages
float start_sum = 0;
float end_sum = 0;
for (size_t i = 0; i < num_bars; i++) {
start_sum += nto->transition_density_hole[i];
end_sum += nto->transition_density_part[i];
}
md_array(float) start_percentages = md_array_create(float, num_bars, temp_alloc);
md_array(float) end_percentages = md_array_create(float, num_bars, temp_alloc);
for (size_t i = 0; i < num_bars; i++) {
start_percentages[i] = nto->transition_density_hole[i] / start_sum;
end_percentages[i] = nto->transition_density_part[i] / end_sum;
}

//Calculate start positions
float start_positions[2] = {};
md_array(float) start_positions = md_array_create(float, num_bars, temp_alloc);
float cur_bottom_pos = plot_area.Min.x;
for (int i = 0; i < num_bars; i++) {
start_positions[i] = cur_bottom_pos;
cur_bottom_pos += bars_avail_width * initial_percentages[i] + gap_size;
}

//Calculate end percentages
float end_percentages[2] = {};
for (int start_i = 0; start_i < num_bars; start_i++) {
for (int end_i = 0; end_i < num_bars; end_i++) {
end_percentages[end_i] += initial_percentages[start_i] * transitions[start_i][end_i];
}
cur_bottom_pos += bars_avail_width * start_percentages[i] + gap_size;
}

//The position of each end bar
float end_positions[2] = {};
//Calculate end positions
md_array(float) end_positions = md_array_create(float, num_bars, temp_alloc);
md_array(float) sub_end_positions = md_array_create(float, num_bars, temp_alloc);
float cur_pos = plot_area.Min.x;
for (int end_i = 0; end_i < num_bars; end_i++) {
end_positions[end_i] = cur_pos;
sub_end_positions[end_i] = cur_pos;
cur_pos += bars_avail_width * end_percentages[end_i] + gap_size;
}

//The current end position of the curve. Moves as we fill out the space
float sub_end_positions[2] = {};
for (int i = 0; i < 2; i++) {
sub_end_positions[i] = end_positions[i];
}


//Draw curves
for (int start_i = 0; start_i < num_bars; start_i++) {
Expand All @@ -818,7 +821,7 @@ struct VeloxChem : viamd::EventHandler {
ImVec4 flow_color = ImPlot::GetColormapColor(start_i);
flow_color.w = 0.5;
for (int end_i = 0; end_i < num_bars; end_i++) {
float percentage = initial_percentages[start_i] * transitions[start_i][end_i];
float percentage = nto->transition_matrix[end_i * num_bars + start_i];
if (percentage != 0) {
float width = bars_avail_width * percentage;
ImVec2 end_pos = { sub_end_positions[end_i], plot_area.Min.y + bar_height - 0.1f * bar_height };
Expand All @@ -844,7 +847,7 @@ struct VeloxChem : viamd::EventHandler {

//Calculate start
ImVec2 start_p0 = { start_positions[i], plot_area.Max.y - bar_height};
ImVec2 start_p1 = { start_positions[i] + bars_avail_width * initial_percentages[i], plot_area.Max.y };
ImVec2 start_p1 = { start_positions[i] + bars_avail_width * start_percentages[i], plot_area.Max.y };
ImVec2 start_midpoint = { (start_p0.x + start_p1.x) * 0.5f, start_p1.y };
ImRect start_bar = ImRect{ start_p0, start_p1 };

Expand All @@ -862,16 +865,16 @@ struct VeloxChem : viamd::EventHandler {
draw_list->AddRectFilled(start_p0, start_p1, ImGui::ColorConvertFloat4ToU32(bar_color));
draw_list->AddRect(start_p0, start_p1, ImGui::ColorConvertFloat4ToU32({0,0,0,0.5}));
char start_lable[16];
sprintf(start_lable, "%3.2f%%", initial_percentages[i] * 100);
draw_aligned_text(draw_list, names[i], start_midpoint, { 0.5, -0.2 });
sprintf(start_lable, "%3.2f%%", start_percentages[i] * 100);
draw_aligned_text(draw_list, "GROUP_NAME", start_midpoint, {0.5, -0.2});
draw_aligned_text(draw_list, start_lable, start_midpoint, { 0.5, -1.2 });

//Draw end
draw_list->AddRectFilled(end_p0, end_p1, ImGui::ColorConvertFloat4ToU32(bar_color));
draw_list->AddRect(end_p0, end_p1, ImGui::ColorConvertFloat4ToU32({ 0,0,0,0.5 }));
char end_lable[16];
sprintf(end_lable, "%3.2f%%", end_percentages[i] * 100);
draw_aligned_text(draw_list, names[i], end_midpoint, {0.5, 1.2});
draw_aligned_text(draw_list, "GROUP_NAME", end_midpoint, {0.5, 1.2});
draw_aligned_text(draw_list, end_lable, end_midpoint, { 0.5, 2.2 });
}
}
Expand Down Expand Up @@ -2573,37 +2576,56 @@ struct VeloxChem : viamd::EventHandler {
}

//Calculates the transition matrix heuristic
static inline void distribute_charges_heuristic(float* out_matrix, const size_t num_charges, const float* hole_charges, const float* particle_charges) {
static inline void distribute_charges_heuristic(float* out_matrix, const size_t num_groups, const float* hole_charges, const float* particle_charges) {
md_allocator_i* temp_alloc = md_get_temp_allocator();
int* donors = 0;
int* acceptors = 0;
float* charge_diff = 0;

for (size_t i = 0; i < num_charges; i++) {
float gsCharge = hole_charges[i];
float esCharge = particle_charges[i];
float hole_sum = 0;
float part_sum = 0;
for (size_t i = 0; i < num_groups; i++) {
hole_sum += hole_charges[i];
part_sum += particle_charges[i];
}

md_array(float) hole_percentages = md_array_create(float, num_groups, temp_alloc);
md_array(float) particle_percentages = md_array_create(float, num_groups, temp_alloc);

for (size_t i = 0; i < num_groups; i++) {
hole_percentages[i] = hole_charges[i] / hole_sum;
particle_percentages[i] = particle_charges[i] / part_sum;
}

for (size_t i = 0; i < num_groups; i++) {
float gsCharge = hole_percentages[i];
float esCharge = particle_percentages[i];
if (gsCharge > esCharge) {
md_array_push(donors, (int)i, temp_alloc);
}
else {
md_array_push(acceptors, (int)i, temp_alloc);
}
float diff = esCharge - gsCharge;
out_matrix[i * num_charges + i] = MIN(gsCharge, esCharge);
out_matrix[i * num_groups + i] = MIN(gsCharge, esCharge);
md_array_push(charge_diff, diff, temp_alloc);
}

int num_donors = md_array_size(donors);
int num_acceptors = md_array_size(acceptors);

float total_acceptor_charge = 0;
for (size_t i = 0; i < md_array_size(acceptors); i++) {
total_acceptor_charge += charge_diff[i];
total_acceptor_charge += charge_diff[acceptors[i]];
}
for (size_t don_i = 0; don_i < md_array_size(donors); don_i++) {
float charge_deficit = -charge_diff[don_i];
float charge_deficit = -charge_diff[donors[don_i]];
for (size_t acc_i = 0; acc_i < md_array_size(acceptors); acc_i++) {
float contrib = charge_deficit * charge_diff[acc_i] / total_acceptor_charge;
out_matrix[acc_i * num_charges + don_i] = contrib;
float contrib = charge_deficit * charge_diff[acceptors[acc_i]] / total_acceptor_charge;
out_matrix[acceptors[acc_i] * num_groups + donors[don_i]] = contrib;
}
}
float test = out_matrix[0];
}

//Takes the hole and particle charges of all atoms, and calculates the per group charges
Expand Down Expand Up @@ -2828,7 +2850,13 @@ struct VeloxChem : viamd::EventHandler {
// nto->transition_matrix;
// nto->transition_density_hole
// nto->transition_density_part
distribute_charges_heuristic(group_data->transition_matrix, group_data->num_groups, group_data->hole, group_data->part);
distribute_charges_heuristic(nto->transition_matrix, nto->num_groups, nto->transition_density_hole, nto->transition_density_part);
for (size_t i = 0; i < nto->num_groups; i++) {
MD_LOG_INFO("Hole: %f", nto->transition_density_hole[i]);
}
for (size_t i = 0; i < nto->num_groups; i++) {
MD_LOG_INFO("Part: %f", nto->transition_density_part[i]);
}
}, &nto);

task_system::set_task_dependency(compute_matrix_task, nto.seg_task[0]);
Expand Down Expand Up @@ -3033,7 +3061,7 @@ struct VeloxChem : viamd::EventHandler {
{
ImVec2 p0 = canvas_p0 + canvas_sz * ImVec2(0.5f, 0.0f);
ImVec2 p1 = canvas_p1;
im_sankey_diagram({p0.x, p0.y, p1.x, p1.y});
im_sankey_diagram({p0.x, p0.y, p1.x, p1.y}, &nto);
ImVec2 text_pos_bl = ImVec2(p0.x + TEXT_BASE_HEIGHT * 0.5f, p1.y - TEXT_BASE_HEIGHT);
draw_list->AddText(text_pos_bl, ImColor(0, 0, 0, 255), "Transition Diagram");
}
Expand Down

0 comments on commit 246eff5

Please sign in to comment.