Remove dysfunctional QMMM interface pt3

[alexxy/gromacs.git] / src / gromacs / fileio / tpxio.cpp

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 4078e9cb8503404713b658c83c595bbafd9a3648..0e5ac9ce398023de2589c44a3b711e864fc51908 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -1625,43 +1625,43 @@ static void do_inputrec(gmx::ISerializer* serializer, t_inputrec* ir, int file_v
         }
     }
 
-    /* QMMM stuff */
+    /* QMMM reading - despite defunct we require reading for backwards
+     * compability and correct serialization
+     */
     {
         serializer->doBool(&ir->bQMMM);
-        serializer->doInt(&ir->QMMMscheme);
-        serializer->doReal(&ir->scalefactor);
+        int qmmmScheme;
+        serializer->doInt(&qmmmScheme);
+        real unusedScalefactor;
+        serializer->doReal(&unusedScalefactor);
+
+        // this is still used in Mimic
         serializer->doInt(&ir->opts.ngQM);
-        if (serializer->reading())
-        {
-            snew(ir->opts.QMmethod, ir->opts.ngQM);
-            snew(ir->opts.QMbasis, ir->opts.ngQM);
-            snew(ir->opts.QMcharge, ir->opts.ngQM);
-            snew(ir->opts.QMmult, ir->opts.ngQM);
-            snew(ir->opts.bSH, ir->opts.ngQM);
-            snew(ir->opts.CASorbitals, ir->opts.ngQM);
-            snew(ir->opts.CASelectrons, ir->opts.ngQM);
-            snew(ir->opts.SAon, ir->opts.ngQM);
-            snew(ir->opts.SAoff, ir->opts.ngQM);
-            snew(ir->opts.SAsteps, ir->opts.ngQM);
-        }
         if (ir->opts.ngQM > 0 && ir->bQMMM)
         {
-            serializer->doIntArray(ir->opts.QMmethod, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.QMbasis, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.QMcharge, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.QMmult, ir->opts.ngQM);
-            serializer->doBoolArray(ir->opts.bSH, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.CASorbitals, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.CASelectrons, ir->opts.ngQM);
-            serializer->doRealArray(ir->opts.SAon, ir->opts.ngQM);
-            serializer->doRealArray(ir->opts.SAoff, ir->opts.ngQM);
-            serializer->doIntArray(ir->opts.SAsteps, ir->opts.ngQM);
             /* We leave in dummy i/o for removed parameters to avoid
-             * changing the tpr format for every QMMM change.
+             * changing the tpr format.
              */
-            std::vector<int> dummy(ir->opts.ngQM, 0);
-            serializer->doIntArray(dummy.data(), ir->opts.ngQM);
-            serializer->doIntArray(dummy.data(), ir->opts.ngQM);
+            std::vector<int> dummyIntVec(4 * ir->opts.ngQM, 0);
+            serializer->doIntArray(dummyIntVec.data(), dummyIntVec.size());
+            dummyIntVec.clear();
+
+            // std::vector<bool> has no data()
+            std::vector<char> dummyBoolVec(ir->opts.ngQM * sizeof(bool) / sizeof(char));
+            serializer->doBoolArray(reinterpret_cast<bool*>(dummyBoolVec.data()), dummyBoolVec.size());
+            dummyBoolVec.clear();
+
+            dummyIntVec.resize(2 * ir->opts.ngQM, 0);
+            serializer->doIntArray(dummyIntVec.data(), dummyIntVec.size());
+            dummyIntVec.clear();
+
+            std::vector<real> dummyRealVec(2 * ir->opts.ngQM, 0);
+            serializer->doRealArray(dummyRealVec.data(), dummyRealVec.size());
+            dummyRealVec.clear();
+
+            dummyIntVec.resize(3 * ir->opts.ngQM, 0);
+            serializer->doIntArray(dummyIntVec.data(), dummyIntVec.size());
+            dummyIntVec.clear();
         }
         /* end of QMMM stuff */
     }