* 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 <math.h>
#include "gromacs/math/vec.h"
-#include "typedefs.h"
-#include "nonbonded.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/nonbonded.h"
#include "nb_kernel.h"
-#include "nrnb.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/macros.h"
#include "nb_free_energy.h"
#include "gromacs/utility/fatalerror.h"
#define NSTATES 2
int i, j, n, ii, is3, ii3, k, nj0, nj1, jnr, j3, ggid;
real shX, shY, shZ;
- real Fscal, FscalC[NSTATES], FscalV[NSTATES], tx, ty, tz;
- real Vcoul[NSTATES], Vvdw[NSTATES];
+ real tx, ty, tz, Fscal;
+ double FscalC[NSTATES], FscalV[NSTATES]; /* Needs double for sc_power==48 */
+ double Vcoul[NSTATES], Vvdw[NSTATES]; /* Needs double for sc_power==48 */
real rinv6, r, rt, rtC, rtV;
real iqA, iqB;
real qq[NSTATES], vctot, krsq;
double dvdl_coul, dvdl_vdw;
real lfac_coul[NSTATES], dlfac_coul[NSTATES], lfac_vdw[NSTATES], dlfac_vdw[NSTATES];
real sigma6[NSTATES], alpha_vdw_eff, alpha_coul_eff, sigma2_def, sigma2_min;
- real rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV;
+ double rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV; /* Needs double for sc_power==48 */
real sigma2[NSTATES], sigma_pow[NSTATES], sigma_powm2[NSTATES], rs, rs2;
int do_tab, tab_elemsize;
int n0, n1C, n1V, nnn;