matterviz 0.4.1 → 0.4.2

package/dist/xrd/XrdPlot.svelte

@@ -34,11 +34,7 @@
     const pattern_obj = obj as { x?: unknown; y?: unknown }
     const x_vals = pattern_obj.x
     const y_vals = pattern_obj.y
-    return (
-      Array.isArray(x_vals) &&
-      Array.isArray(y_vals) &&
-      x_vals.length === y_vals.length
-    )
+    return Array.isArray(x_vals) && Array.isArray(y_vals) && x_vals.length === y_vals.length
   }
 
   function format_hkl(hkl: Hkl, format: HklFormat): string {
@@ -82,10 +78,8 @@
     broadening_params = $bindable({ ...DEFAULT_BROADENING }),
     controls = {},
     ...rest
-  }:
-    & ComponentProps<typeof BarPlot>
-    & ComponentProps<typeof ScatterPlot>
-    & {
+  }: ComponentProps<typeof BarPlot> &
+    ComponentProps<typeof ScatterPlot> & {
       patterns:
         | XrdPattern
         | Record<string, XrdPattern | { pattern: XrdPattern; color?: string }>
@@ -115,25 +109,18 @@
     const base_entries = Array.isArray(patterns)
       ? (patterns as PatternEntry[])
       : is_xrd_pattern(patterns)
-      ? [{ label: `XRD Pattern`, pattern: patterns as XrdPattern }]
-      : Object.entries(
-        patterns as Record<
-          string,
-          XrdPattern | { pattern: XrdPattern; color?: string }
-        >,
-      ).map(([label, value]) =>
-        `pattern` in value
-          ? { label, ...value }
-          : { label, pattern: value as XrdPattern }
-      )
+        ? [{ label: `XRD Pattern`, pattern: patterns as XrdPattern }]
+        : Object.entries(
+            patterns as Record<string, XrdPattern | { pattern: XrdPattern; color?: string }>,
+          ).map(([label, value]) =>
+            `pattern` in value ? { label, ...value } : { label, pattern: value as XrdPattern },
+          )
     // Merge user-provided patterns with any dropped-on-the-fly entries
     return [...base_entries, ...dropped_entries]
   })
 
   // Decide default show_angles
-  const actual_show_angles = $derived(
-    show_angles ?? pattern_entries.length <= 2,
-  )
+  const actual_show_angles = $derived(show_angles ?? pattern_entries.length <= 2)
 
   // Compute global max intensity for normalization (as in pymatviz xrd_pattern)
   const global_max_intensity = $derived.by(() => {
@@ -221,12 +208,11 @@
         metadata.push({ hkls, d: d_hkl, label: entry.label })
 
         if (selected_indices.includes(idx)) {
-          const angle_text = actual_show_angles
-            ? `${format_value(xs[idx], `.2f`)}°`
-            : ``
-          const hkl_text = hkls && hkl_format
-            ? hkls.map((hkl_val) => format_hkl(hkl_val, hkl_format)).join(`, `)
-            : ``
+          const angle_text = actual_show_angles ? `${format_value(xs[idx], `.2f`)}°` : ``
+          const hkl_text =
+            hkls && hkl_format
+              ? hkls.map((hkl_val) => format_hkl(hkl_val, hkl_format)).join(`, `)
+              : ``
           // Use @ separator between hkl and angle for better clarity
           const separator = hkl_text && angle_text ? ` @ ` : ``
           const text = [hkl_text, angle_text].filter(Boolean).join(separator)
@@ -305,10 +291,7 @@
     loading = true
     error_msg = undefined
 
-    const compute_and_add = async (
-      content: string | ArrayBuffer,
-      filename: string,
-    ) => {
+    const compute_and_add = async (content: string | ArrayBuffer, filename: string) => {
       const result = await add_xrd_pattern(content, filename, wavelength)
       if (result.error) {
         error_msg = result.error
@@ -319,10 +302,9 @@
 
     try {
       // Handle URL-based drops
-      const handled = await handle_url_drop(
-        event,
-        on_file_drop || compute_and_add,
-      ).catch(() => false)
+      const handled = await handle_url_drop(event, on_file_drop || compute_and_add).catch(
+        () => false,
+      )
       if (handled) return
 
       const file = event.dataTransfer?.files?.[0]
@@ -332,7 +314,7 @@
           const compression_format = detect_compression_format(lower_name)
           // Get base filename without compression extension
           const base_name = compression_format
-            ? lower_name.replace(/\.(gz|gzip)$/i, ``)
+            ? lower_name.replace(/\.(?:gz|gzip)$/i, ``)
             : lower_name
           const base_ext = base_name.split(`.`).pop()
 
@@ -353,9 +335,7 @@
             if (content) await (on_file_drop || compute_and_add)(content, filename)
           }
         } catch (exc) {
-          error_msg = `Failed to load file ${file.name}: ${
-            to_error(exc).message
-          }`
+          error_msg = `Failed to load file ${file.name}: ${to_error(exc).message}`
         }
       }
     } finally {
@@ -381,11 +361,9 @@
     </label>
 
     {#if broadening_enabled}
-      <div
-        class="pane-grid"
-        style="display: grid; grid-template-columns: 1fr 1fr; gap: 1ex"
-      >
-        <label title="Caglioti U parameter">U:
+      <div class="pane-grid" style="display: grid; grid-template-columns: 1fr 1fr; gap: 1ex">
+        <label title="Caglioti U parameter"
+          >U:
           <input
             type="number"
             step="0.001"
@@ -393,7 +371,8 @@
             class="param-input"
           />
         </label>
-        <label title="Caglioti V parameter">V:
+        <label title="Caglioti V parameter"
+          >V:
           <input
             type="number"
             step="0.001"
@@ -401,7 +380,8 @@
             class="param-input"
           />
         </label>
-        <label title="Caglioti W parameter">W:
+        <label title="Caglioti W parameter"
+          >W:
           <input
             type="number"
             step="0.001"
@@ -409,7 +389,8 @@
             class="param-input"
           />
         </label>
-        <label title="Pseudo-Voigt shape factor (0=Gaussian, 1=Lorentzian)">η:
+        <label title="Pseudo-Voigt shape factor (0=Gaussian, 1=Lorentzian)"
+          >η:
           <input
             type="number"
             min="0"
@@ -438,8 +419,8 @@
     {:else}
       <StatusMessage
         message={allow_file_drop
-        ? `Drag and drop structure files (.cif, .json, etc.) or XRD data files (.xy, .csv, .ras, .uxd, .gsas, .xrdml, .brml, .raw, + .gz) here`
-        : `No XRD data to display`}
+          ? `Drag and drop structure files (.cif, .json, etc.) or XRD data files (.xy, .csv, .ras, .uxd, .gsas, .xrdml, .brml, .raw, + .gz) here`
+          : `No XRD data to display`}
       />
     {/if}
   </EmptyState>
@@ -475,24 +456,26 @@
         }}
         {tooltip}
         ondrop={handle_file_drop}
-        {...drag_over_handlers({ allow: () => allow_file_drop, set_dragover: (over) => dragover = over })}
-        class={(rest.class ?? ``) + (dragover ? ` dragover` : ``)}
+        {...drag_over_handlers({
+          allow: () => allow_file_drop,
+          set_dragover: (over) => (dragover = over),
+        })}
+        class={[rest.class, dragover && `dragover`]}
         style={`overflow: visible; ${rest.style ?? ``}`}
         {controls}
         controls_extra={broadening_controls_snippet}
       />
     {:else}
       <!-- Discrete Stick View -->
-      {#snippet tooltip(
-    info: BarHandlerProps<{ label?: string; hkls?: Hkl[]; d?: number }>,
-  )}
+      {#snippet tooltip(info: BarHandlerProps<{ label?: string; hkls?: Hkl[]; d?: number }>)}
         {@const angle_text = `${format_value(info.x, `.2f`)}°`}
         {@const intensity_text = `${format_value(info.y, `.1f`)}`}
         {@const hkls = info.metadata?.hkls}
         {@const d_spacing = info.metadata?.d}
-        {@const hkl_text = hkls && hkl_format
-      ? hkls.map((hkl: Hkl) => format_hkl(hkl, hkl_format)).join(`, `)
-      : ``}
+        {@const hkl_text =
+          hkls && hkl_format
+            ? hkls.map((hkl: Hkl) => format_hkl(hkl, hkl_format)).join(`, `)
+            : ``}
         {@const d_text = d_spacing != null ? `${format_value(d_spacing, `.3f`)} Å` : ``}
         {@html sanitize_html(info.metadata?.label ?? ``)}<br />
         2θ: {angle_text}<br />
@@ -526,8 +509,11 @@
         }}
         {tooltip}
         ondrop={handle_file_drop}
-        {...drag_over_handlers({ allow: () => allow_file_drop, set_dragover: (over) => dragover = over })}
-        class={(rest.class ?? ``) + (dragover ? ` dragover` : ``)}
+        {...drag_over_handlers({
+          allow: () => allow_file_drop,
+          set_dragover: (over) => (dragover = over),
+        })}
+        class={[rest.class, dragover && `dragover`]}
         style={`overflow: visible; ${rest.style ?? ``}`}
         show_controls={controls.show}
         controls_open={controls.open}

package/dist/xrd/broadening.js

@@ -1,3 +1,4 @@
+import { clamp01 } from '../utils';
 const LOG_2 = Math.log(2);
 export const DEFAULT_BROADENING = {
     U: 0.04,
@@ -43,7 +44,7 @@ fwhm, // Full Width at Half Maximum
 eta) {
     // Intensity at x
     // Clamp eta to [0, 1]
-    const safe_eta = Math.max(0, Math.min(1, eta));
+    const safe_eta = clamp01(eta);
     return safe_eta * lorentzian(x, x0, fwhm) + (1 - safe_eta) * gaussian(x, x0, fwhm);
 }
 // Computes a broadened XRD pattern from discrete peaks.

package/dist/xrd/calc-xrd.js

@@ -121,9 +121,7 @@ export function compute_xrd_pattern(structure, options = {}) {
         }
         wavelength = WAVELENGTHS[wl_input];
     }
-    // Symmetry refinement (symprec > 0) is not implemented in TS version.
-    // Option retained for API parity.
-    // const symprec = options.symprec ?? 0
+    // Symmetry refinement (symprec > 0) is not implemented in TS version. Option retained for API parity.
     // For row-wise lattice matrix A (rows are a, b, c), reciprocal rows are inv(A)^T
     const recip_rows = math.transpose_3x3_matrix(math.matrix_inverse_3x3(structure.lattice.matrix));
     // Bragg condition bounds: reciprocal vector length r = 2 sin(theta) / lambda
@@ -259,7 +257,7 @@ export function compute_xrd_pattern(structure, options = {}) {
             const fam = get_unique_families(item.hkls);
             const fam_array = [];
             for (const [repr_key, multiplicity] of fam.entries()) {
-                const repr = repr_key.split(`,`).map((num_str) => parseInt(num_str, 10));
+                const repr = repr_key.split(`,`).map(Number);
                 fam_array.push({ hkl: repr, multiplicity });
             }
             hkls_out.push(fam_array);

package/dist/xrd/parse.d.ts

@@ -1,6 +1,5 @@
 import type { XrdPattern } from './index';
 export declare function parse_xy_file(content: string): XrdPattern | null;
-export declare function parse_xye_file(content: string): XrdPattern | null;
 export declare function parse_ras_file(content: string): XrdPattern | null;
 export declare function parse_uxd_file(content: string): XrdPattern | null;
 export declare function parse_gsas_file(content: string): XrdPattern | null;

package/dist/xrd/parse.js

@@ -20,13 +20,24 @@ const parse_number_list = (text) => text
     .split(/\s+/)
     .map(parseFloat)
     .filter((val) => !isNaN(val));
+// Return the first parseable number from the text content of any of `tags`
+// (in order) that also passes the optional `ok` predicate. Null when none match.
+const query_first_number = (doc, tags, ok = () => true) => {
+    for (const tag of tags) {
+        const text = doc.querySelector(tag)?.textContent?.trim();
+        const val = text ? Number(text) : NaN;
+        if (!isNaN(val) && ok(val))
+            return val;
+    }
+    return null;
+};
 // Extract numeric value from header line matching "KEY=VALUE" or "KEY VALUE" pattern.
 // Returns null if not found or not a valid number.
 function extract_header_value(lines, key_pattern) {
     for (const line of lines) {
         const match = line.match(key_pattern);
         if (match?.[1]) {
-            const val = parseFloat(match[1]);
+            const val = Number(match[1]);
             if (!isNaN(val))
                 return val;
         }
@@ -53,17 +64,17 @@ function normalize_and_subsample(x_values, y_values) {
 }
 // Subsample data while preserving peaks (local maxima).
 // Uses a combination of uniform sampling and peak preservation.
-function subsample_preserve_peaks(x_values, y_values, target_points) {
-    const num_points = x_values.length;
+function subsample_preserve_peaks(x_vals, y_vals, target_points) {
+    const num_points = x_vals.length;
     if (num_points <= target_points)
-        return { x: x_values, y: y_values };
+        return { x: x_vals, y: y_vals };
     // Find peaks (local maxima with significant height)
     const peaks = [];
-    const threshold = Math.max(...y_values) * 0.05; // 5% of max as significance threshold
+    const threshold = Math.max(...y_vals) * 0.05; // 5% of max as significance threshold
     for (let idx = 1; idx < num_points - 1; idx++) {
-        if (y_values[idx] > y_values[idx - 1] &&
-            y_values[idx] > y_values[idx + 1] &&
-            y_values[idx] > threshold) {
+        if (y_vals[idx] > y_vals[idx - 1] &&
+            y_vals[idx] > y_vals[idx + 1] &&
+            y_vals[idx] > threshold) {
             peaks.push(idx);
         }
     }
@@ -72,7 +83,7 @@ function subsample_preserve_peaks(x_values, y_values, target_points) {
     const uniform_slots = target_points - peak_slots;
     // Select top peaks by height
     const top_peaks = peaks
-        .map((idx) => ({ idx, y: y_values[idx] }))
+        .map((idx) => ({ idx, y: y_vals[idx] }))
         .sort((a, b) => b.y - a.y)
         .slice(0, peak_slots)
         .map((peak) => peak.idx);
@@ -90,8 +101,8 @@ function subsample_preserve_peaks(x_values, y_values, target_points) {
     // Merge and sort all selected indices
     const selected = [...new Set([...uniform_indices, ...top_peaks])].sort((a, b) => a - b);
     return {
-        x: selected.map((idx) => x_values[idx]),
-        y: selected.map((idx) => y_values[idx]),
+        x: selected.map((idx) => x_vals[idx]),
+        y: selected.map((idx) => y_vals[idx]),
     };
 }
 // Parse a two-column ASCII file containing XRD data (2θ, intensity).
@@ -110,8 +121,8 @@ export function parse_xy_file(content) {
         const parts = trimmed.split(/[\s,]+/).filter(Boolean);
         if (parts.length < 2)
             continue;
-        const two_theta = parseFloat(parts[0]);
-        const intensity = parseFloat(parts[1]);
+        const two_theta = Number(parts[0]);
+        const intensity = Number(parts[1]);
         if (!isNaN(two_theta) && !isNaN(intensity)) {
             x_values.push(two_theta);
             y_values.push(intensity);
@@ -122,24 +133,17 @@ export function parse_xy_file(content) {
     const normalized = normalize_and_subsample(x_values, y_values);
     return { x: normalized.x, y: normalized.y };
 }
-// Parse a .xye file containing three-column XRD data (2θ, intensity, error).
-// Same as .xy but with an optional third column for uncertainties (ignored for plotting).
-export function parse_xye_file(content) {
-    // XYE is just XY with an extra error column - reuse parse_xy_file which already
-    // handles extra columns by only taking the first two
-    return parse_xy_file(content);
-}
 // Parse a Rigaku .ras file (ASCII format with structured header).
 // Format: *RAS_HEADER_START ... *RAS_HEADER_END followed by *RAS_INT_START ... *RAS_INT_END
 // Data can be single-column (intensity only) or multi-column (2-theta, intensity, [error])
 export function parse_ras_file(content) {
     const lines = content.split(/\r?\n/);
     // Extract header values (used as fallback for single-column data)
-    const header_start = extract_header_value(lines, /\*MEAS_SCAN_START\s*=\s*([\d.+-]+)/i) ??
-        extract_header_value(lines, /\*SCAN_START\s*=\s*([\d.+-]+)/i) ??
+    const header_start = extract_header_value(lines, /\*MEAS_SCAN_START\s*=\s*(?<value>[\d.+-]+)/i) ??
+        extract_header_value(lines, /\*SCAN_START\s*=\s*(?<value>[\d.+-]+)/i) ??
         0;
-    const header_step = extract_header_value(lines, /\*MEAS_SCAN_STEP\s*=\s*([\d.+-]+)/i) ??
-        extract_header_value(lines, /\*SCAN_STEP\s*=\s*([\d.+-]+)/i) ??
+    const header_step = extract_header_value(lines, /\*MEAS_SCAN_STEP\s*=\s*(?<value>[\d.+-]+)/i) ??
+        extract_header_value(lines, /\*SCAN_STEP\s*=\s*(?<value>[\d.+-]+)/i) ??
         DEFAULT_STEP_SIZE;
     // Find intensity data section between *RAS_INT_START and *RAS_INT_END
     // Also handle older format with *RAS_DATA_START
@@ -204,11 +208,11 @@ export function parse_ras_file(content) {
 export function parse_uxd_file(content) {
     const lines = content.split(/\r?\n/);
     // Extract header values (underscore-prefixed keys)
-    const start = extract_header_value(lines, /_2THETA_?START\s*=?\s*([\d.+-]+)/i) ??
-        extract_header_value(lines, /_START\s*=?\s*([\d.+-]+)/i) ??
+    const start = extract_header_value(lines, /_2THETA_?START\s*=?\s*(?<value>[\d.+-]+)/i) ??
+        extract_header_value(lines, /_START\s*=?\s*(?<value>[\d.+-]+)/i) ??
         0;
-    const step = extract_header_value(lines, /_STEP_?SIZE\s*=?\s*([\d.+-]+)/i) ??
-        extract_header_value(lines, /_STEPWIDTH\s*=?\s*([\d.+-]+)/i) ??
+    const step = extract_header_value(lines, /_STEP_?SIZE\s*=?\s*(?<value>[\d.+-]+)/i) ??
+        extract_header_value(lines, /_STEPWIDTH\s*=?\s*(?<value>[\d.+-]+)/i) ??
         DEFAULT_STEP_SIZE;
     // Find intensity data after _COUNTS marker
     let in_data_section = false;
@@ -247,13 +251,13 @@ export function parse_gsas_file(content) {
     let bin_type = `CONST`; // CONST, RALF, or others
     let found_bank = false;
     for (const line of lines) {
-        const bank_match = /BANK\s+\d+\s+(\d+)\s+\d+\s+(\w+)\s+([\d.+-]+)\s+([\d.+-]+)/i.exec(line);
+        const bank_match = /BANK\s+\d+\s+(?<npts>\d+)\s+\d+\s+(?<bin_type>\w+)\s+(?<bcoef1>[\d.+-]+)\s+(?<bcoef2>[\d.+-]+)/i.exec(line);
         if (bank_match) {
             bin_type = bank_match[2].toUpperCase();
             // For CONST type: BCOEF1 is start*100 (centidegrees), BCOEF2 is step*100
             if (bin_type === `CONST`) {
-                start = parseFloat(bank_match[3]) / 100; // Convert centidegrees to degrees
-                step = parseFloat(bank_match[4]) / 100;
+                start = Number(bank_match[3]) / 100; // Convert centidegrees to degrees
+                step = Number(bank_match[4]) / 100;
             }
             else if (bin_type !== `FXYE`) {
                 // Other bin types like RALF (time-of-flight) are not fully supported
@@ -335,15 +339,15 @@ function parse_bruker_raw_v1(view, bytes) {
         // V1 has ASCII header with scan parameters followed by binary data
         const header_text = String.fromCharCode(...bytes.slice(0, 512));
         // Try to find scan parameters in ASCII header
-        const start_match = /START\s*=\s*([\d.+-]+)/i.exec(header_text);
-        const step_match = /STEP\s*=\s*([\d.+-]+)/i.exec(header_text);
-        const count_match = /(?:COUNT|POINTS|NPTS)\s*=\s*(\d+)/i.exec(header_text);
-        const start = start_match ? parseFloat(start_match[1]) : 0;
-        const step = step_match ? parseFloat(step_match[1]) : DEFAULT_STEP_SIZE;
+        const start_match = /START\s*=\s*(?<value>[\d.+-]+)/i.exec(header_text);
+        const step_match = /STEP\s*=\s*(?<value>[\d.+-]+)/i.exec(header_text);
+        const count_match = /(?:COUNT|POINTS|NPTS)\s*=\s*(?<value>\d+)/i.exec(header_text);
+        const start = start_match ? Number(start_match[1]) : 0;
+        const step = step_match ? Number(step_match[1]) : DEFAULT_STEP_SIZE;
         // Find where binary data starts (after header)
         let data_offset = 512;
         if (count_match) {
-            const expected_count = parseInt(count_match[1], 10);
+            const expected_count = Math.trunc(Number(count_match[1]));
             // Binary data is typically 4 bytes per intensity (float32)
             data_offset = bytes.length - expected_count * 4;
         }
@@ -399,14 +403,14 @@ function parse_rigaku_raw_file(data) {
         const bytes = new Uint8Array(data);
         // Try to find ASCII header section with scan parameters
         const header_text = String.fromCharCode(...bytes.slice(0, Math.min(2048, bytes.length)));
-        const start_match = /(?:START|2THETA_START|SCAN_START)\s*[:=]?\s*([\d.+-]+)/i.exec(header_text);
-        const step_match = /(?:STEP|STEP_SIZE|SCAN_STEP)\s*[:=]?\s*([\d.+-]+)/i.exec(header_text);
-        const count_match = /(?:COUNT|POINTS|NPTS|STEPS)\s*[:=]?\s*(\d+)/i.exec(header_text);
+        const start_match = /(?:START|2THETA_START|SCAN_START)\s*[:=]?\s*(?<value>[\d.+-]+)/i.exec(header_text);
+        const step_match = /(?:STEP|STEP_SIZE|SCAN_STEP)\s*[:=]?\s*(?<value>[\d.+-]+)/i.exec(header_text);
+        const count_match = /(?:COUNT|POINTS|NPTS|STEPS)\s*[:=]?\s*(?<value>\d+)/i.exec(header_text);
         if (!start_match && !step_match && !count_match)
             return null; // Not a recognizable Rigaku format
-        const start = start_match ? parseFloat(start_match[1]) : 0;
-        const step = step_match ? parseFloat(step_match[1]) : DEFAULT_STEP_SIZE;
-        const expected_count = count_match ? parseInt(count_match[1], 10) : 0;
+        const start = start_match ? Number(start_match[1]) : 0;
+        const step = step_match ? Number(step_match[1]) : DEFAULT_STEP_SIZE;
+        const expected_count = count_match ? Math.trunc(Number(count_match[1])) : 0;
         // Find binary data section
         // Rigaku typically stores intensities as 32-bit floats or integers
         let data_offset = 0;
@@ -538,7 +542,7 @@ function extract_scan_parameters_xml(doc) {
         const intensity_elements = doc.querySelectorAll(`I, Count`);
         if (intensity_elements.length > 0) {
             intensities = Array.from(intensity_elements)
-                .map((el) => parseFloat(el.textContent || ``))
+                .map((el) => Number(el.textContent?.trim() || NaN))
                 .filter((val) => !isNaN(val));
         }
     }
@@ -559,9 +563,9 @@ function extract_scan_parameters_xml(doc) {
                 const parts = text.split(`,`);
                 // Need at least 5 columns: time, flag, 2Theta, Theta/Omega, Intensity
                 if (parts.length >= 5) {
-                    const two_theta = parseFloat(parts[2]);
+                    const two_theta = Number(parts[2]);
                     // Intensity is always the last column
-                    const intensity = parseFloat(parts[parts.length - 1]);
+                    const intensity = Number(parts[parts.length - 1]);
                     if (!isNaN(two_theta) && !isNaN(intensity)) {
                         two_theta_values.push(two_theta);
                         intensities.push(intensity);
@@ -582,9 +586,7 @@ function extract_scan_parameters_xml(doc) {
     if (!intensities?.length)
         return null;
     // Extract scan range parameters
-    let start_angle = 0;
-    let step_size = DEFAULT_STEP_SIZE;
-    // Try to find start angle - multiple possible locations
+    // Try multiple possible tag names, returning the first that parses (and passes `ok`)
     const start_candidates = [
         `Start`,
         `TwoThetaStart`,
@@ -593,17 +595,6 @@ function extract_scan_parameters_xml(doc) {
         `ScanAxisBeginPosition`,
         `Begin`,
     ];
-    for (const tag of start_candidates) {
-        const el = doc.querySelector(tag);
-        if (el?.textContent) {
-            const val = parseFloat(el.textContent);
-            if (!isNaN(val)) {
-                start_angle = val;
-                break;
-            }
-        }
-    }
-    // Try to find step size - multiple possible locations
     const step_candidates = [
         `Step`,
         `StepSize`,
@@ -612,23 +603,15 @@ function extract_scan_parameters_xml(doc) {
         `ScanAxisIncrement`,
         `StepWidth`,
     ];
-    for (const tag of step_candidates) {
-        const el = doc.querySelector(tag);
-        if (el?.textContent) {
-            const val = parseFloat(el.textContent);
-            if (!isNaN(val) && val > 0) {
-                step_size = val;
-                break;
-            }
-        }
-    }
+    const start_angle = query_first_number(doc, start_candidates) ?? 0;
+    let step_size = query_first_number(doc, step_candidates, (val) => val > 0) ?? DEFAULT_STEP_SIZE;
     // Alternative: calculate step from start/end and count
     if (step_size === DEFAULT_STEP_SIZE) {
         const end_candidates = [`Stop`, `TwoThetaEnd`, `EndPosition`, `2ThetaEnd`, `End`];
         for (const tag of end_candidates) {
             const el = doc.querySelector(tag);
             if (el?.textContent) {
-                const end_val = parseFloat(el.textContent);
+                const end_val = Number(el.textContent);
                 if (!isNaN(end_val) && end_val > start_angle && intensities.length > 1) {
                     step_size = (end_val - start_angle) / (intensities.length - 1);
                     break;
@@ -660,8 +643,8 @@ export function parse_xrdml_file(content) {
         const end_el = two_theta_positions.querySelector(`endPosition`);
         if (!start_el?.textContent || !end_el?.textContent)
             return null;
-        const start_angle = parseFloat(start_el.textContent);
-        const end_angle = parseFloat(end_el.textContent);
+        const start_angle = Number(start_el.textContent);
+        const end_angle = Number(end_el.textContent);
         if (isNaN(start_angle) || isNaN(end_angle))
             return null;
         // Extract intensities