Clean up cshake() and resolve old issues

[alexxy/gromacs.git] / src / gromacs / mdlib / clincs.c

diff --git a/src/gromacs/mdlib/clincs.c b/src/gromacs/mdlib/clincs.c
index 2b45442554d1b2a51e4cbfd0c84726bfe0059ada..a239df22bbd01651742355e87b5001424d5fd80d 100644 (file)
--- a/src/gromacs/mdlib/clincs.c
+++ b/src/gromacs/mdlib/clincs.c
@@ -40,20 +40,19 @@
 #include <math.h>
 #include <stdlib.h>
 
-#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/fileio/gmxfio.h"
 #include "gromacs/legacyheaders/constr.h"
 #include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
-#include "gromacs/legacyheaders/mdrun.h"
-#include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/domdec.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
-
-#include "gromacs/fileio/gmxfio.h"
 #include "gromacs/topology/block.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/gmxomp.h"
 #include "gromacs/utility/smalloc.h"
@@ -1574,6 +1573,7 @@ gmx_bool constrain_lincs(FILE *fplog, gmx_bool bLog, gmx_bool bEner,
         {
             real dt_2, dvdl = 0;
 
+            /* TODO This should probably use invdt, so that sd integrator scaling works properly */
             dt_2 = 1.0/(ir->delta_t*ir->delta_t);
             for (i = 0; (i < lincsd->nc); i++)
             {