raise exception when det(cell) < 0

Han Wang · Han Wang · commit 6ba97799d387 · 2020-07-23T08:27:31.000+08:00
diff --git a/source/lib/include/SimulationRegion_Impl.h b/source/lib/include/SimulationRegion_Impl.h
@@ -500,6 +500,9 @@ computeVolume()
       boxt[0*3+1] * (boxt[1*3+0]*boxt[2*3+2] - boxt[2*3+0]*boxt[1*3+2]) +
       boxt[0*3+2] * (boxt[1*3+0]*boxt[2*3+1] - boxt[2*3+0]*boxt[1*3+1]);
   volumei = static_cast<double>(1.)/volume;
+  if (volume < 0) {
+    throw std::runtime_error("Negative volume detected. Please make sure the simulation cell obeys the right-hand rule.");
+  }
 }
 
 template<typename VALUETYPE>

Original file line number	Diff line number	Diff line change
`@@ -500,6 +500,9 @@ computeVolume()`
`500`	`500`	`boxt[03+1] (boxt[13+0]boxt[23+2] - boxt[23+0]boxt[13+2]) +`
`501`	`501`	`boxt[03+2] (boxt[13+0]boxt[23+1] - boxt[23+0]boxt[13+1]);`
`502`	`502`	`volumei = static_cast<double>(1.)/volume;`
	`503`	`+ if (volume < 0) {`
	`504`	`+ throw std::runtime_error("Negative volume detected. Please make sure the simulation cell obeys the right-hand rule.");`
	`505`	`+ }`
`503`	`506`	`}`
`504`	`507`
`505`	`508`	`template<typename VALUETYPE>`