*/
#include "gmxpre.h"
+#include "readir.h"
+
#include <ctype.h>
#include <limits.h>
#include <stdlib.h>
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/math/units.h"
-#include "gromacs/legacyheaders/names.h"
+#include "gromacs/gmxpreprocess/calc_verletbuf.h"
+#include "gromacs/gmxpreprocess/toputil.h"
+#include "gromacs/legacyheaders/chargegroup.h"
+#include "gromacs/legacyheaders/inputrec.h"
#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/topology/index.h"
-#include "gromacs/utility/cstringutil.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
#include "gromacs/legacyheaders/readinp.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/warninp.h"
-#include "readir.h"
-#include "toputil.h"
-#include "gromacs/legacyheaders/network.h"
+#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/legacyheaders/chargegroup.h"
-#include "gromacs/legacyheaders/inputrec.h"
-#include "calc_verletbuf.h"
-
#include "gromacs/topology/block.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/symtab.h"
+#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
warning_error(wi, warn_buf);
}
+ if (ir->implicit_solvent != eisNO)
+ {
+ warning_error(wi, "Implicit solvent is not (yet) supported with the with Verlet lists.");
+ }
+
if (ir->nstlist <= 0)
{
warning_error(wi, "With Verlet lists nstlist should be larger than 0");
/* IMPLICIT SOLVENT */
if (ir->coulombtype == eelGB_NOTUSED)
{
- ir->coulombtype = eelCUT;
- ir->implicit_solvent = eisGBSA;
- fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
- "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
- "setting implicit-solvent value to \"GBSA\" in input section.\n");
+ sprintf(warn_buf, "Invalid option %s for coulombtype",
+ eel_names[ir->coulombtype]);
+ warning_error(wi, warn_buf);
}
if (ir->sa_algorithm == esaSTILL)
case efbposresSPHERE:
AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
break;
+ case efbposresCYLINDERX:
+ AbsRef[YY] = AbsRef[ZZ] = 1;
+ break;
+ case efbposresCYLINDERY:
+ AbsRef[XX] = AbsRef[ZZ] = 1;
+ break;
case efbposresCYLINDER:
+ /* efbposres is a synonym for efbposresCYLINDERZ for backwards compatibility */
+ case efbposresCYLINDERZ:
AbsRef[XX] = AbsRef[YY] = 1;
break;
case efbposresX: /* d=XX */