Changeset 06f244abd607a7c31b6ed64e2a2c378638e727d2 for src/xtalopt/structures/molecularxtal.cpp

Timestamp:

04/20/12 11:09:48 (13 months ago)

Author:

David C. Lonie <loniedavid@…>

Children:

10b299318b17c6c19076d98973054c8084dde292

Parents:

134b4c7b62dd304d61adc89e84272e1e68ab4929

git-author:

David C. Lonie <loniedavid@…> (11/15/11 08:58:09)

git-committer:

David C. Lonie <loniedavid@…> (04/20/12 11:09:48)

Message:

Added a preoptimization queue for MolecularXtals?.

Files:

• src/xtalopt/structures/molecularxtal.cpp (modified) (4 diffs)

src/xtalopt/structures/molecularxtal.cpp

@@ -17 +17 @@
 
 #include <xtalopt/structures/submolecule.h>
+#include <xtalopt/molecularxtaloptimizer.h>
 
 #include <globalsearch/macros.h>
@@ -35 +36 @@
 
   MolecularXtal::MolecularXtal(QObject *parent) :
-    Xtal(parent)
+    Xtal(parent),
+    m_preOptStepCount(0),
+    m_preOptStep(0),
+    m_needsPreOpt(false),
+    m_mxtalOpt(NULL)
   {
   }
@@ -389 +394 @@
     m_spgSymbol.remove(" ");
     return;
+  }
+
+  bool MolecularXtal::isPreoptimizing() const
+  {
+    return (m_mxtalOpt == NULL) ? false : m_mxtalOpt->isRunning();
   }
 
@@ -727 +737 @@
   }
 
-
+  void MolecularXtal::abortPreoptimization() const
+  {
+    if (m_mxtalOpt != NULL) {
+      m_mxtalOpt->abort();
+      m_mxtalOpt->waitForFinished();
+    }
+  }
 
 } // end namespace XtalOpt