Fixed a bug where the lambdalever cache incorrectly used the cached c…

…onstraint lengths instead of the cached bond lengths
OpenBioSim · Feb 26, 2024 · 50cc723 · 50cc723
1 parent 50fd5ee
commit 50cc723
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Showing 2 changed files with 26 additions and 5 deletions.
diff --git a/wrapper/Convert/SireOpenMM/lambdalever.cpp b/wrapper/Convert/SireOpenMM/lambdalever.cpp
@@ -71,12 +71,18 @@ MolLambdaCache &MolLambdaCache::operator=(const MolLambdaCache &other)
 const QVector<double> &MolLambdaCache::morph(const LambdaSchedule &schedule,
                                              const QString &force,
                                              const QString &key,
+                                             const QString &subkey,
                                              const QVector<double> &initial,
                                              const QVector<double> &final) const
 {
     auto nonconst_this = const_cast<MolLambdaCache *>(this);
 
-    QString force_key = force + "::" + key;
+    QString cache_key = key;
+
+    if (not subkey.isEmpty())
+        cache_key += ("::" + subkey);
+
+    QString force_key = force + "::" + cache_key;
 
     QReadLocker lkr(&(nonconst_this->lock));
 
@@ -108,16 +114,16 @@ const QVector<double> &MolLambdaCache::morph(const LambdaSchedule &schedule,
     {
         // all forces use the same equation for this lever
         // Look for the common equation
-        it = cache.constFind(key);
+        it = cache.constFind(cache_key);
 
         if (it == cache.constEnd())
         {
             // we're the first - create the values and cache them
-            nonconst_this->cache.insert(key,
+            nonconst_this->cache.insert(cache_key,
                                         schedule.morph("*", key,
                                                        initial, final, lam_val));
 
-            it = cache.constFind(key);
+            it = cache.constFind(cache_key);
         }
 
         // save this equation for this force for this lever
@@ -127,6 +133,15 @@ const QVector<double> &MolLambdaCache::morph(const LambdaSchedule &schedule,
     return cache.constFind(force_key).value();
 }
 
+const QVector<double> &MolLambdaCache::morph(const LambdaSchedule &schedule,
+                                             const QString &force,
+                                             const QString &key,
+                                             const QVector<double> &initial,
+                                             const QVector<double> &final) const
+{
+    return this->morph(schedule, force, key, QString(), initial, final);
+}
+
 //////
 ////// Implementation of LeverCache
 //////
@@ -783,7 +798,7 @@ double LambdaLever::setLambda(OpenMM::Context &context,
             {
                 const auto morphed_constraint_length = cache.morph(
                     schedule,
-                    "bond", "bond_length",
+                    "bond", "bond_length", "constraint",
                     r0_0, r0_1);
 
                 for (int j = 0; j < idxs.count(); ++j)

diff --git a/wrapper/Convert/SireOpenMM/lambdalever.h b/wrapper/Convert/SireOpenMM/lambdalever.h
@@ -58,6 +58,12 @@ namespace SireOpenMM
                                      const QVector<double> &initial,
                                      const QVector<double> &final) const;
 
+        const QVector<double> &morph(const SireCAS::LambdaSchedule &schedule,
+                                     const QString &force, const QString &key,
+                                     const QString &subkey,
+                                     const QVector<double> &initial,
+                                     const QVector<double> &final) const;
+
     private:
         QHash<QString, QVector<double>> cache;
         QReadWriteLock lock;