Remove unnecessary config.h includes

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.c

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index f58a75b0019e60fd00d62ae2bc6e69bf9b4f011b..b12714eb7882944edea49bf1147aa936431f0430 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -34,28 +34,28 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#include "config.h"
+#include "gmxpre.h"
 
 #include <ctype.h>
 #include <limits.h>
 #include <stdlib.h>
 
-#include "typedefs.h"
+#include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/math/units.h"
-#include "names.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/macros.h"
 #include "gromacs/topology/index.h"
 #include "gromacs/utility/cstringutil.h"
-#include "readinp.h"
-#include "warninp.h"
+#include "gromacs/legacyheaders/readinp.h"
+#include "gromacs/legacyheaders/warninp.h"
 #include "readir.h"
 #include "toputil.h"
-#include "network.h"
+#include "gromacs/legacyheaders/network.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/mtop_util.h"
-#include "chargegroup.h"
-#include "inputrec.h"
+#include "gromacs/legacyheaders/chargegroup.h"
+#include "gromacs/legacyheaders/inputrec.h"
 #include "calc_verletbuf.h"
 
 #include "gromacs/topology/block.h"
@@ -574,6 +574,8 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         CHECK(ir->nstlist <= 0);
         sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
         CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
+        sprintf(err_buf, "TPI does not work (yet) with the Verlet cut-off scheme");
+        CHECK(ir->cutoff_scheme == ecutsVERLET);
     }
 
     /* SHAKE / LINCS */
@@ -1002,7 +1004,7 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
         CHECK(ir->tau_p <= 0);
 
-        if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
+        if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc) - 10*GMX_REAL_EPS)
         {
             sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
                     EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
@@ -3277,7 +3279,7 @@ void do_index(const char* mdparin, const char *ndx,
         nstcmin = tcouple_min_integration_steps(ir->etc);
         if (nstcmin > 1)
         {
-            if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
+            if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin - 10*GMX_REAL_EPS)
             {
                 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
                         ETCOUPLTYPE(ir->etc),