Changeset bea169516b1c2a35f2b8a030fa4d731c09e954ec

Timestamp:

04/20/12 11:08:47 (13 months ago)

Author:

David C. Lonie <loniedavid@…>

Children:

a426e387c8cde074662fe6aa3a60c39141e5390b

Parents:

2725e2b7f3f9c7aca8436e7efe8b4075e097f4ba

git-author:

David C. Lonie <loniedavid@…> (10/27/11 13:29:25)

git-committer:

David C. Lonie <loniedavid@…> (04/20/12 11:08:47)

Message:

Added XtalOpt::replaceWithOffspring[M]Xtal()

Location:

src/xtalopt

Files:

• xtalopt.cpp (modified) (3 diffs)
• xtalopt.h (modified) (1 diff)

src/xtalopt/xtalopt.cpp

@@ -471 +471 @@
                                            const QString & reason)
   {
+    if (this->isMolecularXtalSearch()) {
+      MolecularXtal *mxtal =  qobject_cast<MolecularXtal*>(s);
+      return static_cast<Structure*>(
+            this->replaceWithOffspringMXtal(mxtal, reason));
+    }
+    else {
+      Xtal *xtal =  qobject_cast<Xtal*>(s);
+      return static_cast<Structure*>(
+            this->replaceWithOffspringXtal(xtal, reason));
+    }
+    // Shouldn't happen, but some compilers aren't that bright...
+    return NULL;
+  }
+
+  Xtal* XtalOpt::replaceWithOffspringXtal(Xtal *oldXtal, const QString &reason)
+  {
     // Generate/Check new xtal
     Xtal *xtal = 0;
@@ -481 +497 @@
     }
 
-    Xtal *oldXtal = qobject_cast<Xtal*>(s);
     // Copy info over
     QWriteLocker locker1 (oldXtal->lock());
@@ -508 +523 @@
     // Delete random xtal
     xtal->deleteLater();
-    return static_cast<Structure*>(oldXtal);
+    return oldXtal;
+  }
+
+  MolecularXtal* XtalOpt::replaceWithOffspringMXtal(
+      MolecularXtal *oldMXtal, const QString &reason)
+  {
+    // Generate/Check new mxtal
+    MolecularXtal *mxtal = NULL;
+    while (!checkXtal(mxtal)) {
+      if (mxtal) {
+        mxtal->deleteLater();
+        mxtal = NULL;
+      }
+      mxtal = generateNewMXtal();
+    }
+
+    // Copy info over
+    QWriteLocker locker (oldMXtal->lock());
+    QWriteLocker locker2 (mxtal->lock());
+    //! @todo Verify that this assignment doesn't do anything unusual.
+    oldMXtal->copyStructure(*mxtal);
+    oldMXtal->resetEnergy();
+    oldMXtal->resetEnthalpy();
+    oldMXtal->setPV(0);
+    oldMXtal->setCurrentOptStep(1);
+    QString parents = mxtal->getParents();
+    if (!reason.isEmpty())
+      parents += " (" + reason + ")";
+    oldMXtal->setParents(parents);
+    oldMXtal->findSpaceGroup(tol_spg);
+    oldMXtal->resetFailCount();
+
+    // Flag for preoptimization
+    if (this->usePreopt) {
+      oldMXtal->setNeedsPreoptimization(true);
+    }
+
+    // Delete offspring mxtal
+    mxtal->deleteLater();
+    return oldMXtal;
   }
 

src/xtalopt/xtalopt.h

@@ -99 +99 @@
     GlobalSearch::Structure* replaceWithOffspring(GlobalSearch::Structure *s,
                                                   const QString &reason = "");
+    Xtal* replaceWithOffspringXtal(Xtal *s,
+                                   const QString &reason = "");
+    MolecularXtal* replaceWithOffspringMXtal(MolecularXtal *s,
+                                             const QString &reason = "");
+
     bool checkLimits();
     bool checkXtal(Xtal *xtal, QString * err = NULL);