* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+#include "gromacs/legacyheaders/inputrec.h"
-#include "typedefs.h"
-#include "macros.h"
-#include "inputrec.h"
-#include "gmx_fatal.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/fatalerror.h"
/* The minimum number of integration steps required for reasonably accurate
ir->coulombtype == eelENCADSHIFT ||
ir->coulombtype == eelPMESWITCH ||
ir->coulombtype == eelPMEUSERSWITCH ||
- ir->coulomb_modifier == eintmodPOTSWITCH);
+ ir->coulomb_modifier == eintmodPOTSWITCH ||
+ ir->coulomb_modifier == eintmodFORCESWITCH);
}
gmx_bool ir_coulomb_is_zero_at_cutoff(const t_inputrec *ir)
{
- return (ir_coulomb_switched(ir) || ir->coulomb_modifier != eintmodNONE ||
+ return (ir->cutoff_scheme == ecutsVERLET ||
+ ir_coulomb_switched(ir) || ir->coulomb_modifier != eintmodNONE ||
ir->coulombtype == eelRF_ZERO);
}
return (ir->vdwtype == evdwSWITCH ||
ir->vdwtype == evdwSHIFT ||
ir->vdwtype == evdwENCADSHIFT ||
- ir->vdw_modifier == eintmodPOTSWITCH);
+ ir->vdw_modifier == eintmodPOTSWITCH ||
+ ir->vdw_modifier == eintmodFORCESWITCH);
}
gmx_bool ir_vdw_is_zero_at_cutoff(const t_inputrec *ir)
{
- return (ir_vdw_switched(ir) || ir->vdw_modifier != eintmodNONE);
+ return (ir->cutoff_scheme == ecutsVERLET ||
+ ir_vdw_switched(ir) || ir->vdw_modifier != eintmodNONE);
}
gmx_bool ir_vdw_might_be_zero_at_cutoff(const t_inputrec *ir)