Simplify ewald_LRcorrection() call signature

Also removed an outdated comment.

Change-Id: I09af7185f3475c70eab154974f0dba0653a6142a

diff --git a/src/gromacs/ewald/long_range_correction.cpp b/src/gromacs/ewald/long_range_correction.cpp
index 3a4c14977b2fbb8a89cc950242ae5c5f7a85fb98..b65b3150213f1c7b1c4da4c37712dc065d248605 100644 (file)
--- a/src/gromacs/ewald/long_range_correction.cpp
+++ b/src/gromacs/ewald/long_range_correction.cpp
@@ -67,14 +67,13 @@
 void ewald_LRcorrection(const int numAtomsLocal,
                         const t_commrec *cr,
                         int numThreads, int thread,
-                        t_forcerec *fr,
-                        const t_inputrec *ir,
+                        const t_forcerec &fr,
+                        const t_inputrec &ir,
                         const real *chargeA, const real *chargeB,
                         gmx_bool bHaveChargePerturbed,
                         const rvec x[],
                         const matrix box,
                         const rvec mu_tot[],
-                        int ewald_geometry, real epsilon_surface,
                         rvec *f,
                         real *Vcorr_q,
                         real lambda_q,
@@ -92,16 +91,12 @@ void ewald_LRcorrection(const int numAtomsLocal,
     real        L1_q, dipole_coeff;
     real        chargecorr[2] = { 0, 0 };
 
-    GMX_ASSERT(ir, "Invalid inputrec pointer");
+    /* Scale the Ewald unit cell when dimension z is not periodic */
     matrix          scaledBox;
-    EwaldBoxZScaler boxScaler(*ir);
+    EwaldBoxZScaler boxScaler(ir);
     boxScaler.scaleBox(box, scaledBox);
 
-    /* This routine can be made faster by using tables instead of analytical interactions
-     * However, that requires a thorough verification that they are correct in all cases.
-     */
-
-    one_4pi_eps  = ONE_4PI_EPS0/fr->ic->epsilon_r;
+    one_4pi_eps  = ONE_4PI_EPS0/fr.ic->epsilon_r;
     Vexcl_q      = 0;
     dvdl_excl_q  = 0;
     Vdipole[0]   = 0;
@@ -120,13 +115,13 @@ void ewald_LRcorrection(const int numAtomsLocal,
     dipole_coeff = 0;
 
     real boxVolume = scaledBox[XX][XX]*scaledBox[YY][YY]*scaledBox[ZZ][ZZ];
-    switch (ewald_geometry)
+    switch (ir.ewald_geometry)
     {
         case eewg3D:
-            if (epsilon_surface != 0)
+            if (ir.epsilon_surface != 0)
             {
                 dipole_coeff =
-                    2*M_PI*ONE_4PI_EPS0/((2*epsilon_surface + fr->ic->epsilon_r)*boxVolume);
+                    2*M_PI*ONE_4PI_EPS0/((2*ir.epsilon_surface + fr.ic->epsilon_r)*boxVolume);
                 for (i = 0; (i < DIM); i++)
                 {
                     dipcorrA[i] = 2*dipole_coeff*mutot[0][i];
@@ -141,9 +136,9 @@ void ewald_LRcorrection(const int numAtomsLocal,
             for (int q = 0; q < (bHaveChargePerturbed ? 2 : 1); q++)
             {
                 /* Avoid charge corrections with near-zero net charge */
-                if (fabs(fr->qsum[q]) > 1e-4)
+                if (fabs(fr.qsum[q]) > 1e-4)
                 {
-                    chargecorr[q] = 2*dipole_coeff*fr->qsum[q];
+                    chargecorr[q] = 2*dipole_coeff*fr.qsum[q];
                 }
             }
             break;
@@ -203,11 +198,11 @@ void ewald_LRcorrection(const int numAtomsLocal,
              */
             if (dipole_coeff != 0)
             {
-                if (ewald_geometry == eewg3D)
+                if (ir.ewald_geometry == eewg3D)
                 {
                     Vdipole[q] = dipole_coeff*iprod(mutot[q], mutot[q]);
                 }
-                else if (ewald_geometry == eewg3DC)
+                else if (ir.ewald_geometry == eewg3DC)
                 {
                     Vdipole[q] = dipole_coeff*mutot[q][ZZ]*mutot[q][ZZ];
 
@@ -225,7 +220,7 @@ void ewald_LRcorrection(const int numAtomsLocal,
                         {
                             sumQZ2 += qPtr[i]*x[i][ZZ]*x[i][ZZ];
                         }
-                        Vdipole[q] -= dipole_coeff*fr->qsum[q]*(sumQZ2 + fr->qsum[q]*box[ZZ][ZZ]*box[ZZ][ZZ]/12);
+                        Vdipole[q] -= dipole_coeff*fr.qsum[q]*(sumQZ2 + fr.qsum[q]*box[ZZ][ZZ]*box[ZZ][ZZ]/12);
                     }
                 }
             }
@@ -248,14 +243,14 @@ void ewald_LRcorrection(const int numAtomsLocal,
     {
         fprintf(debug, "Long Range corrections for Ewald interactions:\n");
         fprintf(debug, "q2sum = %g, Vself_q=%g\n",
-                L1_q*fr->q2sum[0]+lambda_q*fr->q2sum[1], L1_q*Vself_q[0]+lambda_q*Vself_q[1]);
+                L1_q*fr.q2sum[0] + lambda_q*fr.q2sum[1], L1_q*Vself_q[0] + lambda_q*Vself_q[1]);
         fprintf(debug, "Electrostatic Long Range correction: Vexcl=%g\n", Vexcl_q);
         if (MASTER(cr) && thread == 0)
         {
-            if (epsilon_surface > 0 || ewald_geometry == eewg3DC)
+            if (ir.epsilon_surface > 0 || ir.ewald_geometry == eewg3DC)
             {
                 fprintf(debug, "Total dipole correction: Vdipole=%g\n",
-                        L1_q*Vdipole[0]+lambda_q*Vdipole[1]);
+                        L1_q*Vdipole[0] + lambda_q*Vdipole[1]);
             }
         }
     }

diff --git a/src/gromacs/ewald/long_range_correction.h b/src/gromacs/ewald/long_range_correction.h
index f7a79605854873843e2ac9a080d9456d3d0afbc2..0e366a758cdef115c2ba67511b71bb14e22e238f 100644 (file)
--- a/src/gromacs/ewald/long_range_correction.h
+++ b/src/gromacs/ewald/long_range_correction.h
@@ -67,14 +67,13 @@ void
 ewald_LRcorrection(int numAtomsLocal,
                    const t_commrec *cr,
                    int numThreads, int thread,
-                   t_forcerec *fr,
-                   const t_inputrec *ir,
+                   const t_forcerec &fr,
+                   const t_inputrec &ir,
                    const real *chargeA, const real *chargeB,
                    gmx_bool bHaveChargePerturbed,
                    const rvec x[],
                    const matrix box,
                    const rvec mu_tot[],
-                   int ewald_geometry, real epsilon_surface,
                    rvec *f,
                    real *Vcorr_q,
                    real lambda_q,

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index 9c184b7435e5e529d7a9b99549664f3e7c8dfc6f..99f0b97a21b65741d084e31dbac61c9831365b2d 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -244,12 +244,10 @@ do_force_lowlevel(t_forcerec                               *fr,
                          * exclusion forces) are calculated, so we can store
                          * the forces in the normal, single forceWithVirial->force_ array.
                          */
-                        ewald_LRcorrection(md->homenr, cr, nthreads, t, fr, ir,
+                        ewald_LRcorrection(md->homenr, cr, nthreads, t, *fr, *ir,
                                            md->chargeA, md->chargeB,
                                            (md->nChargePerturbed != 0),
                                            x, box, mu_tot,
-                                           ir->ewald_geometry,
-                                           ir->epsilon_surface,
                                            as_rvec_array(forceWithVirial.force_.data()),
                                            &ewc_t.Vcorr_q,
                                            lambda[efptCOUL],