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Merge remote-tracking branch 'origin/veloxchem_ui' into veloxchem
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@guser40
guser40 committed Jul 9, 2024
2 parents effa000 + 6a5de56 commit a7532f7
Showing 1 changed file with 142 additions and 8 deletions.
150 changes: 142 additions & 8 deletions src/components/veloxchem/veloxchem.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,11 @@
#include <imgui_widgets.h>
#include <implot_widgets.h>

#include <md_csv.h>
#include <md_xvg.h>



#define BLK_DIM 8
#define ANGSTROM_TO_BOHR 1.8897261246257702
#define BOHR_TO_ANGSTROM 0.529177210903
Expand Down Expand Up @@ -145,20 +150,24 @@ struct VeloxChem : viamd::EventHandler {

struct Rsp {
bool show_window = false;
bool show_export_window = false;
int hovered = -1;
int selected = -1;
int focused_plot = -1;

double* x_ev_samples;
double* x_unit_samples;
double* x_unit_peaks;
//Spectra Y values, calculated from osc
double* eps;
//Spectra y values, calculated from rot
double* ecd;
double* vib_y;
double* vib_x;
double* vib_points;
double* osc_points;
double* cgs_points;
const char* x_unit;
} rsp;

// Arena for persistent allocations for the veloxchem module (tied to the lifetime of the VLX object)
Expand Down Expand Up @@ -1045,6 +1054,120 @@ struct VeloxChem : viamd::EventHandler {
double* z;
} vibration_mode;

void draw_rsp_spectra_export_window(ApplicationState& state) {
ASSERT(&state);

struct ExportFormat {
str_t lbl;
str_t ext;
};

ExportFormat table_formats[]{
{STR_LIT("XVG"), STR_LIT("xvg")},
{STR_LIT("CSV"), STR_LIT("csv")}
};

struct ExportProperty {
double* x = 0;
double* y = 0;
str_t lable;
str_t y_unit;
};

ExportProperty properties[]{
{rsp.x_unit_samples, rsp.eps, str_from_cstr("Absorption"), str_from_cstr((const char*)u8"ε (L mol⁻¹ cm⁻¹)")},
{rsp.x_unit_samples, rsp.ecd, str_from_cstr("ECD"), str_from_cstr((const char*)u8"Δε(ω) (L mol⁻¹ cm⁻¹)")},
{rsp.vib_x, rsp.vib_y, str_from_cstr("Vibration"), str_from_cstr("IR Intensity (km/mol)")}
};

int num_properties = ARRAY_SIZE(properties);

if (ImGui::Begin("Spectra Export", &rsp.show_export_window)) {
static int table_format = 1;
static int property_idx = 0;
const char* x_unit = "DEBUG";

//TODO: Add sanity checks

ImGui::PushItemWidth(200);

str_t file_extension = {};
if (ImGui::BeginCombo("File Format", table_formats[table_format].lbl.ptr)) {
//TODO: Start at 0 when XVG is implemented
for (int i = 1; i < (int)ARRAY_SIZE(table_formats); ++i) {
if (ImGui::Selectable(table_formats[i].lbl.ptr, table_format == i)) {
table_format = i;
}
}
ImGui::EndCombo();
}
file_extension = table_formats[table_format].ext;

if (ImGui::BeginCombo("Property", properties[property_idx].lable.ptr)) {
for (int i = 0; i < num_properties; ++i) {
if (ImGui::Selectable(properties[i].lable.ptr, property_idx == i)) {
property_idx = i;
}
}
ImGui::EndCombo();
}

if (property_idx == 0 || property_idx == 1) {
x_unit = rsp.x_unit;
}
else if (property_idx == 2) {
x_unit = (const char*)u8"Harmonic Frequency (cm⁻¹)";
}

static bool export_valid = true;
bool export_clicked = ImGui::Button("Export");
if (export_clicked) {
export_valid = rsp.x_unit_samples && rsp.eps && rsp.ecd;

if (export_valid) {
char path_buf[1024];
md_array(const float*) column_data = 0;
md_array(str_t) column_labels = 0;
md_array(str_t) legends = 0;

md_array(float) x_values = md_array_create(float, 1024, arena);
md_array(float) y_values = md_array_create(float, 1024, arena);

for (size_t i = 0; i < 1024; i++) {
x_values[i] = (float)properties[property_idx].x[i];
y_values[i] = (float)properties[property_idx].y[i];
}

//str_t x_label = str_from_cstr(x_unit);
md_array_push(column_labels, str_from_cstr(x_unit), arena);
//str_t y_label = str_from_cstr("Y");
md_array_push(column_labels, properties[property_idx].y_unit, arena);



md_array_push(column_data, x_values, arena);
md_array_push(column_data, y_values, arena);

if (application::file_dialog(path_buf, sizeof(path_buf), application::FileDialogFlag_Save, file_extension)) {
str_t path = { path_buf, strnlen(path_buf, sizeof(path_buf)) };
if (table_format == 0) {
//md_xvg_write
//TODO: Implement md_xvg_write_to_file

}
else if (table_format == 1) {
//export_csv(column_data, column_labels, 0, 0, path);
md_csv_write_to_file(column_data, column_labels, 2, 1024, path);
}
}
}
}
ImGui::PopItemWidth();
if (!export_valid) { ImGui::TextWrapped("Values are not valid, make sure that you have opened plot windows once to trigger calculations"); }
}
ImGui::End();
}

void draw_rsp_window(ApplicationState& state) {
if (!rsp.show_window) return;
if (vlx.rsp.num_excited_states == 0) return;
Expand All @@ -1059,10 +1182,22 @@ struct VeloxChem : viamd::EventHandler {
const int num_samples = 1024;

ImGui::SetNextWindowSize({ 300, 350 }, ImGuiCond_FirstUseEver);
if (ImGui::Begin("Spectra", &rsp.show_window)) {
if (ImGui::Begin("Spectra", &rsp.show_window, ImGuiWindowFlags_MenuBar)) {
if (ImGui::BeginMenuBar())
{
if (ImGui::BeginMenu("File")) {
char path_buf[1024] = "";
if (ImGui::MenuItem("Export")) {
rsp.show_export_window = true;
}
ImGui::EndMenu();
}
ImGui::EndMenuBar();
}
static bool first_plot1 = true;
if (first_plot1) { ImGui::SetNextItemOpen(true); }
if (ImGui::TreeNode("Absorption & ECD")) {
bool refit1 = false;
static bool first_plot1 = true;
bool recalculate1 = false;

static float gamma1 = 0.123;
Expand All @@ -1073,6 +1208,7 @@ struct VeloxChem : viamd::EventHandler {
recalculate1 = ImGui::SliderFloat((const char*)u8"Broadening γ HWHM (eV)", &gamma1, 0.01f, 1.0f);
refit1 |= ImGui::Combo("Broadening mode", (int*)(&broadening_mode1), broadening_str, IM_ARRAYSIZE(broadening_str));
refit1 |= ImGui::Combo("X unit", (int*)(&x_unit), x_unit_str, IM_ARRAYSIZE(x_unit_str));
rsp.x_unit = x_unit_str[x_unit];

const int num_peaks = (int)vlx.rsp.num_excited_states;
const double* y_osc_peaks = vlx.rsp.absorption_osc_str;
Expand Down Expand Up @@ -1308,8 +1444,8 @@ struct VeloxChem : viamd::EventHandler {
ImGui::TreePop();
}



static bool first_plot2 = true;
if (first_plot2) { ImGui::SetNextItemOpen(true); }
if (ImGui::TreeNode("Vibrational Analysis")) {
// draw the vibrational analysis
double har_freqs[3] = {1562.20, 3663.36, 3677.39};
Expand Down Expand Up @@ -1341,7 +1477,6 @@ struct VeloxChem : viamd::EventHandler {

bool refit2 = false;
bool recalculate2 = false;
static bool first_plot2 = true;
static float gamma2 = 5.0f;
static broadening_mode_t broadening_mode2 = BROADENING_LORENTZIAN;
recalculate2 = ImGui::SliderFloat((const char*)u8"Broadening γ HWHM (cm⁻¹)", &gamma2, 1.0f, 10.0f);
Expand Down Expand Up @@ -1536,18 +1671,17 @@ struct VeloxChem : viamd::EventHandler {
hov_vib = -1;
}

int r = ImGui::TableGetHoveredRow();

ImGui::PopStyleColor(2);
ImGui::EndTable();
ImGui::Text("Row %i", r);
}

ImGui::TreePop();
}

}
ImGui::End();

if (rsp.show_export_window) { draw_rsp_spectra_export_window(state); }
}

void draw_orb_window(const ApplicationState& state) {
Expand Down

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