Implemented changes to preprocessor to work with MiMiC QM/MM

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

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 29b0208b0310f1e13e127d5f6b468dd535ccdf82..5e40fe03a9becf5d2b45e5746534bfa655706a62 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -121,6 +121,7 @@ enum tpxv {
     tpxv_AcceleratedWeightHistogram,                         /**< sampling with accelerated weight histogram method (AWH) */
     tpxv_RemoveImplicitSolvation,                            /**< removed support for implicit solvation */
     tpxv_PullPrevStepCOMAsReference,                         /**< Enabled using the COM of the pull group of the last frame as reference for PBC */
+    tpxv_MimicQMMM,                                          /**< Inroduced support for MiMiC QM/MM interface */
     tpxv_Count                                               /**< the total number of tpxv versions */
 };
 
@@ -1617,7 +1618,7 @@ static void do_inputrec(t_fileio *fio, t_inputrec *ir, gmx_bool bRead,
             snew(ir->opts.SAoff,       ir->opts.ngQM);
             snew(ir->opts.SAsteps,     ir->opts.ngQM);
         }
-        if (ir->opts.ngQM > 0)
+        if (ir->opts.ngQM > 0 && ir->bQMMM)
         {
             gmx_fio_ndo_int(fio, ir->opts.QMmethod, ir->opts.ngQM);
             gmx_fio_ndo_int(fio, ir->opts.QMbasis, ir->opts.ngQM);