fix: rxn v3 bug

Refs: Actelion/openchemlib#111
cheminfo · Jul 25, 2024 · 898d829 · 898d829
1 parent 420361b
commit 898d829
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Showing 3 changed files with 11 additions and 4 deletions.
diff --git a/scripts/openchemlib/classes.js b/scripts/openchemlib/classes.js
@@ -317,10 +317,15 @@ function changeTautomerHelper(code) {
 }
 
 function changeTextDrawingObject(code) {
+  code = replaceChecked(
+    code,
+    'import java.util.ArrayList;',
+    'import java.math.BigDecimal;\nimport java.math.MathContext;\nimport java.util.ArrayList;',
+  );
   return replaceChecked(
     code,
     String.raw`detail.append(String.format(" size=\"%.4f\"", new Double(mSize)));`,
-    String.raw`detail.append(" size=\""+mSize+"\"");`,
+    String.raw`detail.append(" size=\""+new BigDecimal(mSize, new MathContext(4)).toString()+"\"");`,
   );
 }
 
@@ -365,7 +370,7 @@ function removeRXNStringFormat(code) {
   return replaceChecked(
     code,
     'theWriter.write(String.format("M  V30 COUNTS %d %d"+NL,rcnt,pcnt));',
-    'theWriter.write("M  V30 COUNTS "+rcnt+" "+pcnt+NL,rcnt,pcnt);',
+    'theWriter.write("M  V30 COUNTS "+rcnt+" "+pcnt+NL);',
   );
 }
 

diff --git a/src/com/actelion/research/gwt/chemlib/com/actelion/research/chem/TextDrawingObject.java b/src/com/actelion/research/gwt/chemlib/com/actelion/research/chem/TextDrawingObject.java
@@ -38,6 +38,8 @@
 import com.actelion.research.gui.generic.GenericRectangle;
 
 import java.awt.*;
+import java.math.BigDecimal;
+import java.math.MathContext;
 import java.util.ArrayList;
 
 public class TextDrawingObject extends AbstractDrawingObject {
@@ -145,7 +147,7 @@ public String getDescriptorDetail() {
 		detail.append(" x=\""+mPoint[0].x + "\"");
 		detail.append(" y=\""+mPoint[0].y + "\"");
 		if (mSize != DEFAULT_SIZE)
-			detail.append(" size=\""+mSize+"\"");
+			detail.append(" size=\""+new BigDecimal(mSize, new MathContext(4)).toString()+"\"");
 		if (mStyle != DEFAULT_STYLE)
 			detail.append(" style=\""+mStyle+ "\"");
 

diff --git a/src/com/actelion/research/gwt/chemlib/com/actelion/research/chem/io/RXNFileV3Creator.java b/src/com/actelion/research/gwt/chemlib/com/actelion/research/chem/io/RXNFileV3Creator.java
@@ -71,7 +71,7 @@ public RXNFileV3Creator(Reaction r, String programName) {
 			theWriter.write(NL);
             int rcnt = rxn.getReactants();
             int pcnt = rxn.getProducts();
-            theWriter.write("M  V30 COUNTS "+rcnt+" "+pcnt+NL,rcnt,pcnt);
+            theWriter.write("M  V30 COUNTS "+rcnt+" "+pcnt+NL);
 
 			double scalingFactor = getScalingFactor(rxn);