Changeset e6ca85 for src/Fragmentation/Exporters/SaturatedFragment.cpp

Timestamp:

Aug 20, 2014, 1:06:16 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

ff72fb

Parents:

0b517b

git-author:

Frederik Heber <heber@…> (07/12/14 19:07:44)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:06:16)

Message:

recurseMatching() now takes connections into account.

• matchSphericalPointDistribution() replaced by getRemainingPoints() as that describes what it does. match...() sounds symmetrical which the function is no longer as connection is associated with former _newpolygon.
• SphericalPointDistribution now has internal points and adjacency, initialized by initSelf().
• findBestMatching() and getRemainingPoints() are no longer static functions.
• all unit tests are working again, including the .._multiple() that tests for joint points due to bond degree greater than 1.
• the huge case switch in SaturatedFragment::saturateAtom() now resides in initSelf().

File:

• src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) (1 diff)

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -231 +231 @@
   // get perfect node distribution for the given remaining atoms with respect
   // to valence of the atoms (for a saturated fragment, resembles number of bonds)
+  // then get the number of vacant spots
   SphericalPointDistribution polygonizer;
-  SphericalPointDistribution::Polygon_t NewPolygon;
-  switch (NumberOfPoints)
-  {
-    case 0:
-      NewPolygon = polygonizer.get<0>();
-      break;
-    case 1:
-      NewPolygon = polygonizer.get<1>();
-      break;
-    case 2:
-      NewPolygon = polygonizer.get<2>();
-      break;
-    case 3:
-      NewPolygon = polygonizer.get<3>();
-      break;
-    case 4:
-      NewPolygon = polygonizer.get<4>();
-      break;
-    case 5:
-      NewPolygon = polygonizer.get<5>();
-      break;
-    case 6:
-      NewPolygon = polygonizer.get<6>();
-      break;
-    case 7:
-      NewPolygon = polygonizer.get<7>();
-      break;
-    case 8:
-      NewPolygon = polygonizer.get<8>();
-      break;
-    case 9:
-      NewPolygon = polygonizer.get<9>();
-      break;
-    case 10:
-      NewPolygon = polygonizer.get<10>();
-      break;
-    case 11:
-      NewPolygon = polygonizer.get<11>();
-      break;
-    case 12:
-      NewPolygon = polygonizer.get<12>();
-      break;
-    case 14:
-      NewPolygon = polygonizer.get<14>();
-      break;
-    default:
-      ASSERT(0, "SaturatedFragment::saturateAtom() - cannot deal with the case "
-          +toString(NumberOfPoints)+".");
-  }
-  LOG(3, "DEBUG: Possible Polygon is " << NewPolygon);
-
-  // then we need to match the old with the new
   SphericalPointDistribution::Polygon_t RemainingPoints =
-      SphericalPointDistribution::matchSphericalPointDistributions(Polygon, NewPolygon);
+      polygonizer.getRemainingPoints(Polygon, NumberOfPoints);
 
   LOG(3, "INFO: Points identified to fill are " << RemainingPoints);