Changes in src/Actions/PotentialAction/FitPotentialAction.cpp [707a2b:e1fe7e]

File:

• src/Actions/PotentialAction/FitPotentialAction.cpp (modified) (5 diffs)

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -93 +93 @@
   LOG(2, "DEBUG: counts_per_charge is " << counts_per_charge << ".");
   // we want to check each (unique) key only once
-  for (HomologyContainer::const_key_iterator iter = homologies.key_begin();
-      iter != homologies.key_end(); iter = homologies.getNextKey(iter)) {
-    // check if every element has the right number of counts
+  HomologyContainer::const_key_iterator olditer = homologies.key_end();
+  for (HomologyContainer::const_key_iterator iter =
+      homologies.key_begin(); iter != homologies.key_end(); olditer = iter++) {
+    // if it's the same as the old one, skip it
+    if (*olditer == *iter)
+      continue;
+    // if it's a new key, check if every element has the right number of counts
     Extractors::elementcounts_t::const_iterator countiter = counts_per_charge.begin();
     for (; countiter != counts_per_charge.end(); ++countiter)
@@ -133 +137 @@
       } catch (SerializablePotentialMissingValueException &e) {
         if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
-          STATUS("Missing value when parsing information for potential "+*key+".");
+          ELOG(1, "Missing value when parsing information for potential "
+              << *key << ".");
         else
-          STATUS("Missing value parsing information for potential with unknown key.");
+          ELOG(1, "Missing value parsing information for potential with unknown key.");
         return Action::failure;
       } catch (SerializablePotentialIllegalKeyException &e) {
         if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
-          STATUS("Illegal key parsing information for potential "+*key+".");
+          ELOG(1, "Illegal key parsing information for potential "
+              << *key << ".");
         else
-          STATUS("Illegal key parsing information for potential with unknown key.");
+          ELOG(1, "Illegal key parsing information for potential with unknown key.");
         return Action::failure;
       }
     } else {
-      STATUS("Failed to parse from "+params.potential_file.get().string()+".");
+      ELOG(0, "Failed to parse from " << params.potential_file.get().string() << ".");
       return Action::failure;
     }
@@ -156 +162 @@
   } else {
     if (params.charges.get().empty()) {
-      STATUS("Neither charges nor potential file given!");
+      ELOG(1, "Neither charges nor potential file given!");
       return Action::failure;
     } else {
@@ -216 +222 @@
         << fragmentnumbers << " is " << graph << ".");
   } else {
-    STATUS("Specific fragment "+toString(fragmentnumbers)+" not found in homologies!");
+    ELOG(1, "Specific fragment " << fragmentnumbers << " not found in homologies!");
     return Action::failure;
   }
@@ -299 +305 @@
           << l2error << " are " << model->getParameters() << ".");
     } else {
-      STATUS("No required parameter derivatives for a box constraint minimization known.");
+      ELOG(0, "We require parameter derivatives for a box constraint minimization.");
       return Action::failure;
     }