#2447 - single up and single down bonds are displayed incorrect when…

… save to PNG(svg) (#2487)
epam · Oct 4, 2024 · ce97df6 · ce97df6
1 parent 96c9fe8
commit ce97df6
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Showing 10 changed files with 172 additions and 9 deletions.
diff --git a/api/tests/integration/ref/rendering/acs_style.py.out b/api/tests/integration/ref/rendering/acs_style.py.out
@@ -2,3 +2,5 @@
 acs_style_default.png rendering status: OK
 ****** Changed ACS settings *****
 acs_style_changed.png rendering status: OK
+****** Issue 2447 wrong stereobond width *****
+issue_2447.png rendering status: OK
diff --git a/api/tests/integration/tests/rendering/acs_style.py b/api/tests/integration/tests/rendering/acs_style.py
@@ -64,12 +64,31 @@
 indigo.setOption("bond-length", "1.2")
 indigo.setOption("bond-length-unit", "inch")
 indigo.setOption("render-bond-spacing", "0.5")
-indigo.setOption("render-hash-spacing", "15")
+indigo.setOption("render-hash-spacing", "10")
 indigo.setOption("render-stereo-bond-width", "30")
 indigo.setOption("render-font-size", "20")
 renderer.renderToFile(mol, joinPathPy("out/acs_style_changed.png", __file__))
 print(checkImageSimilarity("acs_style_changed.png"))
 
+print("****** Issue 2447 wrong stereobond width *****")
+indigo.resetOptions()
+indigo.setOption("render-output-format", "png")
+indigo.setOption("ignore-stereochemistry-errors", "true")
+indigo.setOption("bond-length-unit", "px")
+indigo.setOption("bond-length", "40")
+indigo.setOption("render-bond-thickness", "2")
+indigo.setOption("render-bond-thickness-unit", "px")
+indigo.setOption("render-stereo-bond-width", "6")
+indigo.setOption("render-stereo-bond-width-unit", "px")
+indigo.setOption("render-hash-spacing", "1.2")
+indigo.setOption("render-hash-spacing-unit", "px")
+name = "issue_2447"
+fname = name + ".ket"
+mol = indigo.loadMoleculeFromFile(joinPathPy("molecules/" + fname, __file__))
+pngname = name + ".png"
+renderer.renderToFile(mol, joinPathPy("out/" + pngname, __file__))
+print(checkImageSimilarity(pngname))
+
 if isIronPython():
     renderer.Dispose()
     indigo.Dispose()
diff --git a/api/tests/integration/tests/rendering/molecules/issue_2447.ket b/api/tests/integration/tests/rendering/molecules/issue_2447.ket
@@ -0,0 +1,142 @@
+{
+    "root": {
+        "nodes": [
+            {
+                "$ref": "mol0"
+            }
+        ],
+        "connections": [],
+        "templates": []
+    },
+    "mol0": {
+        "type": "molecule",
+        "atoms": [
+            {
+                "label": "C",
+                "location": [
+                    9.625074417174607,
+                    -10.015150847871434,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    9.624589229177204,
+                    -8.284849152128567,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    9.124966888850187,
+                    -9.148362490508761,
+                    0
+                ],
+                "stereoLabel": "abs"
+            },
+            {
+                "label": "C",
+                "location": [
+                    10.625532067822148,
+                    -8.284849152128567,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    10.630020056798138,
+                    -10.015150847871434,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    11.125033111149811,
+                    -9.146179144520442,
+                    0
+                ],
+                "stereoLabel": "abs"
+            },
+            {
+                "label": "C",
+                "location": [
+                    8.12496707469278,
+                    -9.147752830642434,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    12.125025670104101,
+                    -9.142321420314348,
+                    0
+                ]
+            }
+        ],
+        "bonds": [
+            {
+                "type": 2,
+                "atoms": [
+                    2,
+                    0
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    0,
+                    4
+                ]
+            },
+            {
+                "type": 2,
+                "atoms": [
+                    4,
+                    5
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    5,
+                    3
+                ]
+            },
+            {
+                "type": 2,
+                "atoms": [
+                    3,
+                    1
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    1,
+                    2
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    2,
+                    6
+                ],
+                "stereo": 6
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    5,
+                    7
+                ],
+                "stereo": 1
+            }
+        ]
+    }
+}
diff --git a/api/tests/integration/tests/rendering/ref/linux/issue_2447.png b/api/tests/integration/tests/rendering/ref/linux/issue_2447.png
diff --git a/api/tests/integration/tests/rendering/ref/mac/issue_2447.png b/api/tests/integration/tests/rendering/ref/mac/issue_2447.png
diff --git a/api/tests/integration/tests/rendering/ref/win/issue_2447.png b/api/tests/integration/tests/rendering/ref/win/issue_2447.png
diff --git a/core/render2d/render_common.h b/core/render2d/render_common.h
@@ -443,7 +443,7 @@ namespace indigo
         float graphItemSignLineWidth;
         float graphItemPlusEdge;
         float stereoBondSpace;
-        float hashSpacing;
+        float hashSpacing = -1;
 
         float fzz[FONT_SIZE_COUNT];
 

diff --git a/core/render2d/src/render_common.cpp b/core/render2d/src/render_common.cpp
@@ -310,7 +310,7 @@ void RenderSettings::init(float relativeThickness, float bondLineWidthFactor, Ac
         if (acs->stereoBondWidthAngstrom > 0)
             stereoBondSpace = acs->stereoBondWidthAngstrom / 2.0f;
         if (acs->hashSpacingAngstrom > 0)
-            hashSpacing = acs->hashSpacingAngstrom;
+            hashSpacing = acs->hashSpacingAngstrom + bondLineWidth;
     }
     static constexpr float TWO_DIV_THREE = 2.0f / 3.0f;
     fzz[FONT_SIZE_LABEL] = label_font_size;

diff --git a/core/render2d/src/render_context.cpp b/core/render2d/src/render_context.cpp
@@ -129,12 +129,11 @@ RenderContext::RenderContext(const RenderOptions& ropt, float relativeThickness,
     if (ropt.fontSizeSub > 0)
         acs.fontSizeSubAngstrom = UnitsOfMeasure::convertToPx(ropt.fontSizeSub, ropt.fontSizeSubUnit, ropt.ppi) / ropt.bond_length_px;
     if (ropt.bondThickness > 0)
-        acs.bondThicknessAngstrom = UnitsOfMeasure::convertToPx(ropt.bondThickness, ropt.bondThicknessUnit, ropt.ppi) / LayoutOptions::DEFAULT_BOND_LENGTH_PX;
+        acs.bondThicknessAngstrom = UnitsOfMeasure::convertToPx(ropt.bondThickness, ropt.bondThicknessUnit, ropt.ppi) / ropt.bond_length_px;
     if (ropt.stereoBondWidth > 0)
-        acs.stereoBondWidthAngstrom =
-            UnitsOfMeasure::convertToPx(ropt.stereoBondWidth, ropt.stereoBondWidthUnit, ropt.ppi) / LayoutOptions::DEFAULT_BOND_LENGTH_PX;
+        acs.stereoBondWidthAngstrom = UnitsOfMeasure::convertToPx(ropt.stereoBondWidth, ropt.stereoBondWidthUnit, ropt.ppi) / ropt.bond_length_px;
     if (ropt.hashSpacing > 0)
-        acs.hashSpacingAngstrom = UnitsOfMeasure::convertToPx(ropt.hashSpacing, ropt.hashSpacingUnit, ropt.ppi) / LayoutOptions::DEFAULT_BOND_LENGTH_PX;
+        acs.hashSpacingAngstrom = UnitsOfMeasure::convertToPx(ropt.hashSpacing, ropt.hashSpacingUnit, ropt.ppi) / ropt.bond_length_px;
     if (ropt.bondSpacing > 0)
         acs.bondSpacing = ropt.bondSpacing;
     _settings.init(relativeThickness, bondLineWidthFactor, &acs);

diff --git a/core/render2d/src/render_internal.cpp b/core/render2d/src/render_internal.cpp
@@ -4015,13 +4015,14 @@ void MoleculeRenderInternal::_bondSingle(BondDescr& bd, const BondEnd& be1, cons
     else if (bd.stereodir == BOND_DOWN)
     {
         int constexpr min_count = 4;
-        if (_settings.hashSpacing > 0 && (int)(len / _settings.hashSpacing) > min_count)
+        auto count = len / (_settings.hashSpacing > 0 ? _settings.hashSpacing : (lw * 2));
+        if (_settings.hashSpacing > 0 && count > min_count)
         {
             _cw.fillQuadStripesSpacing(r0, l0, r, l, _settings.hashSpacing);
         }
         else
         {
-            int stripeCnt = std::max((int)((len) / lw / 2), min_count);
+            int stripeCnt = std::max((int)count, min_count);
             _cw.fillQuadStripes(r0, l0, r, l, stripeCnt);
         }
     }