Correct precision for Crystal::GetFormula()

vincefn · vincefn · commit 61292881a437 · 2021-11-07T16:44:08.000+01:00
diff --git a/src/ObjCryst/ObjCryst/Crystal.cpp b/src/ObjCryst/ObjCryst/Crystal.cpp
@@ -409,12 +409,12 @@ std::string Crystal::GetFormula() const
    {
       if(pos!=velts.begin()) s<<" ";
       float nb=pos->second;
-      if((abs(nb)-nb)<0.01) s<<pos->first<<int(round(nb));
+      if(abs(round(nb)-nb)<0.005) s<<pos->first<<int(round(nb));
       else s<<pos->first<<nb;
    }
    return s.str();
 }
-   
+
 
 REAL Crystal::GetWeight() const
 {

Original file line number	Diff line number	Diff line change
`@@ -409,12 +409,12 @@ std::string Crystal::GetFormula() const`
`409`	`409`	`{`
`410`	`410`	`if(pos!=velts.begin()) s<<" ";`
`411`	`411`	`float nb=pos->second;`
`412`		`- if((abs(nb)-nb)<0.01) s<<pos->first<<int(round(nb));`
	`412`	`+ if(abs(round(nb)-nb)<0.005) s<<pos->first<<int(round(nb));`
`413`	`413`	`else s<<pos->first<<nb;`
`414`	`414`	`}`
`415`	`415`	`return s.str();`
`416`	`416`	`}`
`417`		`-`
	`417`	`+`
`418`	`418`
`419`	`419`	`REAL Crystal::GetWeight() const`
`420`	`420`	`{`