From b838957d848b483f7f07e6a45f9d75609c6a3998 Mon Sep 17 00:00:00 2001
From: Berk Hess <hess@csbl10.(none)>
Date: Fri, 7 May 2010 11:38:38 +0200
Subject: [PATCH] removed solve_xyz

---
 src/mdlib/pme.c | 187 --------------------------------------------------------
 1 file changed, 187 deletions(-)

diff --git a/src/mdlib/pme.c b/src/mdlib/pme.c
index 43bfc938d5..0f9ec84907 100644
--- a/src/mdlib/pme.c
+++ b/src/mdlib/pme.c
@@ -1146,193 +1146,6 @@ static void spread_q_bsplines(gmx_pme_t pme, pme_atomcomm_t *atc,
 }
 
 
-static real solve_pme_xyz(gmx_pme_t pme,t_complex *grid,
-                          real ewaldcoeff,real vol,matrix vir,t_commrec *cr)
-{
-    /* do recip sum over local cells in grid */
-    t_complex *p0;
-    int     kx,ky,kz,maxkx,maxky,maxkz;
-    int     nx,ny,nz,ix,iy,iz,izstart;
-    real    mx,my,mz;
-    real    factor=M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
-    real    ets2,struct2,vfactor,ets2vf;
-    real    eterm,d1,d2,energy=0;
-    real    bx,by;
-    real    mhx,mhy;
-    real    virxx=0,virxy=0,virxz=0,viryy=0,viryz=0,virzz=0;
-    real    rxx,ryx,ryy,rzx,rzy,rzz;
-	real    *mhz,*m2,*denom,*tmp1,*m2inv;
-    ivec    complex_order;
-    ivec    local_ndata,local_offset,local_size;
-    
-    nx = pme->nkx;
-    ny = pme->nky;
-    nz = pme->nkz;
-    
-    /* Dimensions should be identical for A/B grid, so we just use A here */
-    gmx_parallel_3dfft_complex_limits(pme->pfft_setupA,
-                                      complex_order,
-                                      local_ndata,
-                                      local_offset,
-                                      local_size);
-    
-    rxx = pme->recipbox[XX][XX];
-    ryx = pme->recipbox[YY][XX];
-    ryy = pme->recipbox[YY][YY];
-    rzx = pme->recipbox[ZZ][XX];
-    rzy = pme->recipbox[ZZ][YY];
-    rzz = pme->recipbox[ZZ][ZZ];
-    
-    maxkx = (nx+1)/2;
-    maxky = (ny+1)/2;
-    maxkz = nz/2+1;
-    
-	if (maxkz > pme->work_nalloc)
-	{
-		/* At the moment the dimensions are actually fixed, but this is for the future... */
-		srenew(pme->work_mhz,maxkz);
-		srenew(pme->work_m2,maxkz);
-		srenew(pme->work_denom,maxkz);
-		srenew(pme->work_tmp1,maxkz);
-		srenew(pme->work_m2inv,maxkz);
-		pme->work_nalloc = maxkz;
-	}
-	
-	mhz   = pme->work_mhz;
-	m2    = pme->work_m2;
-	denom = pme->work_denom;
-	tmp1  = pme->work_tmp1;
-	m2inv = pme->work_m2inv;	
-	
-    for(ix=0;ix<local_ndata[XX];ix++)
-    {
-        kx = ix + local_offset[XX];
-        
-        if(kx < maxkx) 
-        {
-            mx = kx;
-        }
-        else 
-        {
-            mx = (kx-nx);
-        }
-        
-        mhx = mx * rxx;
-        bx = pme->bsp_mod[XX][kx];
-
-        for(iy=0;iy<local_ndata[YY];iy++)
-        {
-            ky = iy + local_offset[YY];
-            
-            if(ky < maxky) 
-            {
-                my = ky;
-            }
-            else 
-            {
-                my = (ky-ny);
-            }
-            
-            mhy = mx * ryx + my * ryy;
-            by = M_PI*vol*pme->bsp_mod[YY][ky];
-                        
-            p0 = grid + ix*local_size[YY]*local_size[ZZ] + iy*local_size[ZZ];
-            
-            if (kx > 0 || ky > 0 || local_offset[ZZ] > 0) {
-                izstart = 0;
-            } else {
-                izstart = 1;
-                p0++;
-            }
-			
-            for(iz=izstart;iz<local_ndata[ZZ];iz++)
-            {
-                kz = iz + local_offset[ZZ];
-                mz = kz;
-                mhz[kz]   = mx * rzx + my * rzy + mz * rzz;
-                m2[kz]    = mhx*mhx+mhy*mhy+mhz[kz]*mhz[kz];
-                denom[kz] = m2[kz]*bx*by*pme->bsp_mod[ZZ][kz];
-                tmp1[kz]  = -factor*m2[kz];
-            }
-			
-            for(iz=izstart;iz<local_ndata[ZZ]; iz++)
-            {
-                kz = iz + local_offset[ZZ];
-                m2inv[kz] = 1.0/m2[kz];
-            }
-            for(iz=izstart;iz<local_ndata[ZZ]; iz++) 
-            {
-                kz = iz + local_offset[ZZ];
-                denom[kz] = 1.0/denom[kz];
-            }
-            for(iz=izstart;iz<local_ndata[ZZ]; iz++) 
-            {
-                kz = iz + local_offset[ZZ];
-                tmp1[kz]  = exp(tmp1[kz]);
-            }
-			
-            for(iz=izstart;iz<local_ndata[ZZ]; iz++,p0++)  {
-                kz = iz + local_offset[ZZ];
-
-                d1      = p0->re;
-                d2      = p0->im;
-				
-                eterm    = ONE_4PI_EPS0/pme->epsilon_r*tmp1[kz]*denom[kz];
-				
-                p0->re  = d1*eterm;
-                p0->im  = d2*eterm;
-				
-                struct2 = 2.0*(d1*d1+d2*d2);
-				
-                tmp1[kz] = eterm*struct2;
-            }
-			
-            /* 0.5 correction for corner points */
-			
-            if (izstart == 0)
-            {
-                tmp1[0] *= 0.5;
-			}
-            
-            if (((nz+1)/2) < maxkz)
-            {
-                tmp1[((nz+1)/2)] *= 0.5;
-			}
-            
-            for(iz=izstart;iz<local_ndata[ZZ]; iz++)  {
-                kz = iz + local_offset[ZZ];
-                ets2     = tmp1[kz];
-                vfactor  = (factor*m2[kz]+1.0)*2.0*m2inv[kz];
-                energy  += ets2;
-				
-                ets2vf   = ets2*vfactor;
-                virxx   += ets2vf*mhx*mhx-ets2;
-                virxy   += ets2vf*mhx*mhy;
-                virxz   += ets2vf*mhx*mhz[kz];
-                viryy   += ets2vf*mhy*mhy-ets2;
-                viryz   += ets2vf*mhy*mhz[kz];
-                virzz   += ets2vf*mhz[kz]*mhz[kz]-ets2;
-            }
-        }
-    }
-    
-    /* Update virial with local values. The virial is symmetric by definition.
-     * this virial seems ok for isotropic scaling, but I'm
-     * experiencing problems on semiisotropic membranes.
-     * IS THAT COMMENT STILL VALID??? (DvdS, 2001/02/07).
-     */
-    vir[XX][XX] = 0.25*virxx;
-    vir[YY][YY] = 0.25*viryy;
-    vir[ZZ][ZZ] = 0.25*virzz;
-    vir[XX][YY] = vir[YY][XX] = 0.25*virxy;
-    vir[XX][ZZ] = vir[ZZ][XX] = 0.25*virxz;
-    vir[YY][ZZ] = vir[ZZ][YY] = 0.25*viryz;
-	
-    /* This energy should be corrected for a charged system */
-    return(0.5*energy);
-}
-
-
 static int solve_pme_yzx(gmx_pme_t pme,t_complex *grid,
                          real ewaldcoeff,real vol,matrix vir,t_commrec *cr,
                          real *mesh_energy)
-- 
2.11.4.GIT