feat(plotnine): implement titration-curve

plots/titration-curve/implementations/plotnine.py

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+""" pyplots.ai
+titration-curve: Acid-Base Titration Curve
+Library: plotnine 0.15.3 | Python 3.14.3
+Quality: 93/100 | Created: 2026-03-21
+"""
+
+import numpy as np
+import pandas as pd
+from plotnine import (
+    aes,
+    element_blank,
+    element_line,
+    element_rect,
+    element_text,
+    geom_area,
+    geom_line,
+    geom_point,
+    geom_ribbon,
+    geom_segment,
+    geom_text,
+    ggplot,
+    guide_legend,
+    labs,
+    scale_color_manual,
+    scale_x_continuous,
+    scale_y_continuous,
+    theme,
+    theme_minimal,
+)
+
+
+# Data — 25 mL of 0.1 M HCl titrated with 0.1 M NaOH (vectorized)
+volume_hcl = 25.0
+conc_hcl = 0.1
+conc_naoh = 0.1
+moles_hcl = volume_hcl * conc_hcl / 1000
+
+volume_ml = np.concatenate([np.linspace(0, 24, 80), np.linspace(24, 26, 40), np.linspace(26, 50, 80)])
+
+# Vectorized pH calculation
+moles_naoh = conc_naoh * volume_ml / 1000
+total_volume_L = (volume_hcl + volume_ml) / 1000
+excess_h = np.clip(moles_hcl - moles_naoh, 1e-14, None) / total_volume_L
+excess_oh = np.clip(moles_naoh - moles_hcl, 1e-14, None) / total_volume_L
+ph_acid = -np.log10(excess_h)
+ph_base = 14.0 + np.log10(excess_oh)
+ph = np.where(moles_naoh < moles_hcl - 1e-10, ph_acid, np.where(moles_naoh > moles_hcl + 1e-10, ph_base, 7.0))
+
+# Compute derivative dpH/dV using unique-volume spacing to avoid division by zero
+_, unique_idx = np.unique(volume_ml, return_index=True)
+unique_idx = np.sort(unique_idx)
+vol_unique = volume_ml[unique_idx]
+ph_unique = ph[unique_idx]
+dph_dv_unique = np.gradient(ph_unique, vol_unique)
+dph_dv = np.interp(volume_ml, vol_unique, dph_dv_unique)
+dph_dv = np.nan_to_num(dph_dv, nan=0.0, posinf=0.0, neginf=0.0)
+dph_max = dph_dv.max()
+dph_scaled = dph_dv / dph_max * 12
+
+# Build long-format dataframe for grammar-of-graphics layering
+df_ph = pd.DataFrame({"volume_ml": volume_ml, "value": ph, "series": "pH"})
+df_deriv = pd.DataFrame({"volume_ml": volume_ml, "value": dph_scaled, "series": "dpH/dV (scaled)"})
+df = pd.concat([df_ph, df_deriv], ignore_index=True)
+
+# Derivative area fill — uses geom_area for distinctive plotnine layering
+df_area = pd.DataFrame({"volume_ml": volume_ml, "value": dph_scaled})
+
+# Transition region ribbon (±2 mL around equivalence) with stronger visibility
+eq_volume = 25.0
+eq_ph = 7.0
+mask = (volume_ml >= 22) & (volume_ml <= 28)
+df_ribbon = pd.DataFrame(
+    {"volume_ml": volume_ml[mask], "ymin": np.clip(ph[mask] - 1.2, 0, 14), "ymax": np.clip(ph[mask] + 1.2, 0, 14)}
+)
+
+# Equivalence point marker and label dataframes for geom_point/geom_text
+df_eq = pd.DataFrame({"volume_ml": [eq_volume], "value": [eq_ph]})
+df_eq_label = pd.DataFrame(
+    {
+        "volume_ml": [eq_volume + 2.5],
+        "value": [eq_ph + 1.8],
+        "label": [f"Equivalence Point\n({eq_volume:.0f} mL, pH {eq_ph:.0f})"],
+    }
+)
+df_peak_label = pd.DataFrame(
+    {"volume_ml": [38.0], "value": [11.0], "label": [f"Peak dpH/dV = {dph_max:.1f}\nat {eq_volume:.0f} mL"]}
+)
+
+# Color palette
+palette = {"pH": "#306998", "dpH/dV (scaled)": "#E8A838"}
+
+plot = (
+    ggplot()
+    # Transition region shading
+    + geom_ribbon(aes(x="volume_ml", ymin="ymin", ymax="ymax"), data=df_ribbon, fill="#306998", alpha=0.18)
+    # Derivative area fill — distinctive plotnine geom_area usage
+    + geom_area(aes(x="volume_ml", y="value"), data=df_area, fill="#E8A838", alpha=0.12)
+    # Equivalence point vertical reference
+    + geom_segment(
+        aes(x="volume_ml", xend="volume_ml", y=0, yend="value"),
+        data=df_eq,
+        linetype="dashed",
+        color="#999999",
+        size=0.6,
+    )
+    # Main curves via color aesthetic mapping
+    + geom_line(aes(x="volume_ml", y="value", color="series"), data=df, size=1.5)
+    # Equivalence point diamond marker
+    + geom_point(
+        aes(x="volume_ml", y="value"), data=df_eq, color="#C0392B", fill="#E74C3C", size=5, shape="D", stroke=0.5
+    )
+    # Annotations via geom_text (idiomatic plotnine, not matplotlib annotate)
+    + geom_text(
+        aes(x="volume_ml", y="value", label="label"),
+        data=df_eq_label,
+        size=11,
+        ha="left",
+        color="#333333",
+        fontstyle="italic",
+    )
+    + geom_text(
+        aes(x="volume_ml", y="value", label="label"),
+        data=df_peak_label,
+        size=9,
+        ha="left",
+        color="#E8A838",
+        fontweight="bold",
+    )
+    # Scales
+    + scale_color_manual(values=palette, name=" ", guide=guide_legend(override_aes={"size": 3}))
+    + scale_x_continuous(breaks=range(0, 55, 5), limits=(0, 50))
+    + scale_y_continuous(breaks=range(0, 15, 2), limits=(0, 14))
+    + labs(x="Volume of NaOH added (mL)", y="pH / dpH/dV (scaled)", title="titration-curve · plotnine · pyplots.ai")
+    # Theme — refined minimal with polished details
+    + theme_minimal()
+    + theme(
+        figure_size=(16, 9),
+        plot_title=element_text(size=24, weight="bold", margin={"b": 15}),
+        axis_title=element_text(size=20, color="#444444"),
+        axis_text=element_text(size=16, color="#555555"),
+        legend_text=element_text(size=16),
+        legend_title=element_text(size=14),
+        legend_position=(0.15, 0.85),
+        legend_background=element_rect(fill="white", alpha=0.85, color="#DDDDDD", size=0.3),
+        panel_grid_minor=element_blank(),
+        panel_grid_major_x=element_blank(),
+        panel_grid_major_y=element_line(color="#E8E8E8", size=0.3),
+        axis_line_x=element_line(color="#888888", size=0.5),
+        axis_line_y=element_line(color="#888888", size=0.5),
+        plot_background=element_rect(fill="white", color="white"),
+        panel_background=element_rect(fill="#FAFAFA", color="white"),
+    )
+)
+
+# Save
+plot.save("plot.png", dpi=300)

plots/titration-curve/metadata/plotnine.yaml

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+library: plotnine
+specification_id: titration-curve
+created: '2026-03-21T22:11:31Z'
+updated: '2026-03-21T22:38:37Z'
+generated_by: claude-opus-4-5-20251101
+workflow_run: 23389866067
+issue: 4407
+python_version: 3.14.3
+library_version: 0.15.3
+preview_url: https://storage.googleapis.com/pyplots-images/plots/titration-curve/plotnine/plot.png
+preview_thumb: https://storage.googleapis.com/pyplots-images/plots/titration-curve/plotnine/plot_thumb.png
+preview_html: null
+quality_score: 93
+review:
+  strengths:
+  - 'Excellent chemistry: vectorized analytical pH calculation produces a physically
+    accurate titration curve'
+  - Strong idiomatic plotnine usage with grammar-of-graphics layering (multiple data
+    frames, geom_area, geom_ribbon)
+  - Clear visual hierarchy with red diamond equivalence point marker as focal point
+  - Polished theme with subtle grid, refined panel background, and styled legend
+  - Custom blue/amber palette with good colorblind accessibility
+  weaknesses:
+  - Derivative area fill at alpha=0.12 is nearly invisible — could be slightly more
+    prominent
+  - No true secondary y-axis for the derivative (plotnine limitation, handled gracefully
+    with scaling)
+  image_description: 'The plot displays an acid-base titration curve with a bold blue
+    S-shaped pH line rising from ~1 at 0 mL to ~13 at 50 mL, with a sharp vertical
+    transition around 25 mL. An amber/gold derivative curve (dpH/dV scaled) spikes
+    sharply at 25 mL, with a faint amber area fill beneath it. A light blue semi-transparent
+    ribbon shades the transition region (~22–28 mL). A red diamond marker sits at
+    the equivalence point (25 mL, pH 7) with an italic annotation reading "Equivalence
+    Point (25 mL, pH 7)." A bold amber label in the upper right reads "Peak dpH/dV
+    = 57.5 at 25 mL." The legend in the upper left shows "pH" (blue) and "dpH/dV (scaled)"
+    (amber) with a white background box. The title reads "titration-curve · plotnine
+    · pyplots.ai" in bold. X-axis: "Volume of NaOH added (mL)" (0–50), Y-axis: "pH
+    / dpH/dV (scaled)" (0–14). Background is a subtle off-white (#FAFAFA) with faint
+    horizontal grid lines only. Clean, polished appearance.'
+  criteria_checklist:
+    visual_quality:
+      score: 29
+      max: 30
+      items:
+      - id: VQ-01
+        name: Text Legibility
+        score: 8
+        max: 8
+        passed: true
+        comment: 'All font sizes explicitly set: title=24, axis_title=20, axis_text=16,
+          legend_text=16'
+      - id: VQ-02
+        name: No Overlap
+        score: 6
+        max: 6
+        passed: true
+        comment: No overlapping text elements, annotations well-separated
+      - id: VQ-03
+        name: Element Visibility
+        score: 5
+        max: 6
+        passed: true
+        comment: Lines and markers clearly visible; derivative area fill at alpha=0.12
+          is very faint
+      - id: VQ-04
+        name: Color Accessibility
+        score: 4
+        max: 4
+        passed: true
+        comment: Blue and amber palette is colorblind-safe with good contrast
+      - id: VQ-05
+        name: Layout & Canvas
+        score: 4
+        max: 4
+        passed: true
+        comment: Good 16:9 layout with balanced margins
+      - id: VQ-06
+        name: Axis Labels & Title
+        score: 2
+        max: 2
+        passed: true
+        comment: Descriptive labels with units on both axes
+    design_excellence:
+      score: 16
+      max: 20
+      items:
+      - id: DE-01
+        name: Aesthetic Sophistication
+        score: 6
+        max: 8
+        passed: true
+        comment: Custom blue/amber palette, styled legend, refined panel background,
+          clearly above defaults
+      - id: DE-02
+        name: Visual Refinement
+        score: 5
+        max: 6
+        passed: true
+        comment: Subtle y-only grid, minor grid removed, styled axis lines, refined
+          panel background
+      - id: DE-03
+        name: Data Storytelling
+        score: 5
+        max: 6
+        passed: true
+        comment: Clear focal point at equivalence point with diamond marker, derivative
+          peak labeled, transition shaded
+    spec_compliance:
+      score: 14
+      max: 15
+      items:
+      - id: SC-01
+        name: Plot Type
+        score: 5
+        max: 5
+        passed: true
+        comment: Correct S-shaped titration curve
+      - id: SC-02
+        name: Required Features
+        score: 3
+        max: 4
+        passed: true
+        comment: Equivalence point marked, derivative overlay, transition shading.
+          Derivative scaled on primary axis (plotnine lacks twin axes)
+      - id: SC-03
+        name: Data Mapping
+        score: 3
+        max: 3
+        passed: true
+        comment: X=volume 0-50 mL, Y=pH 0-14, all data visible
+      - id: SC-04
+        name: Title & Legend
+        score: 3
+        max: 3
+        passed: true
+        comment: Title format correct, legend labels match data series
+    data_quality:
+      score: 15
+      max: 15
+      items:
+      - id: DQ-01
+        name: Feature Coverage
+        score: 6
+        max: 6
+        passed: true
+        comment: Full S-curve with plateaus, sharp transition, derivative peak, and
+          equivalence point
+      - id: DQ-02
+        name: Realistic Context
+        score: 5
+        max: 5
+        passed: true
+        comment: 'Real chemistry: 25 mL of 0.1 M HCl titrated with 0.1 M NaOH'
+      - id: DQ-03
+        name: Appropriate Scale
+        score: 4
+        max: 4
+        passed: true
+        comment: Realistic concentrations, correct equivalence at 25 mL and pH 7
+    code_quality:
+      score: 10
+      max: 10
+      items:
+      - id: CQ-01
+        name: KISS Structure
+        score: 3
+        max: 3
+        passed: true
+        comment: 'Linear flow: imports, data, plot, save. No functions or classes'
+      - id: CQ-02
+        name: Reproducibility
+        score: 2
+        max: 2
+        passed: true
+        comment: Fully deterministic analytical calculation
+      - id: CQ-03
+        name: Clean Imports
+        score: 2
+        max: 2
+        passed: true
+        comment: All imports are used
+      - id: CQ-04
+        name: Code Elegance
+        score: 2
+        max: 2
+        passed: true
+        comment: Clean vectorized NumPy calculations, appropriate complexity
+      - id: CQ-05
+        name: Output & API
+        score: 1
+        max: 1
+        passed: true
+        comment: Saves as plot.png with dpi=300, current API
+    library_mastery:
+      score: 9
+      max: 10
+      items:
+      - id: LM-01
+        name: Idiomatic Usage
+        score: 5
+        max: 5
+        passed: true
+        comment: 'Expert grammar-of-graphics: ggplot + geom layers, aes mappings,
+          long-format data, guide_legend with override_aes'
+      - id: LM-02
+        name: Distinctive Features
+        score: 4
+        max: 5
+        passed: true
+        comment: Uses geom_area, geom_ribbon, multiple data frames, guide_legend with
+          override_aes — distinctively plotnine patterns
+  verdict: APPROVED
+impl_tags:
+  dependencies: []
+  techniques:
+  - annotations
+  - layer-composition
+  patterns:
+  - data-generation
+  dataprep:
+  - normalization
+  styling:
+  - alpha-blending
+  - grid-styling