real do_opt_pppm(FILE *log, bool bVerbose,
t_inputrec *ir, int natoms,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
t_nrnb *nrnb, rvec beta,
t_fftgrid *grid, bool bOld)
{
real ***ghat;
int nx,ny,nz;
real ener;
ener = 0.0;
fprintf(log,"Generating Ghat function\n");
nx = ir->nkx;
ny = ir->nky;
nz = ir->nkz;
ghat = mk_rgrid(nx,ny,nz);
mk_ghat(NULL,nx,ny,nz,ghat,box,ir->rcoulomb_switch,ir->rcoulomb,TRUE,bOld);
/* pr_scalar_gk("generghat.xvg",nx,ny,nz,box,ghat); */
/* Now start the actual PPPM procedure.
* First step: spreading the charges over the grid.
*/
/* Make the grid empty */
clear_fftgrid(grid);
spread_q(log,bVerbose,0,natoms,x,charge,box,grid,nrnb);
/* Second step: solving the poisson equation in Fourier space */
solve_pppm(log,cr,grid,ghat,box,bVerbose,nrnb);
/* Third and last step: gather the forces, energies and potential
* from the grid.
*/
ener=gather_f(log,bVerbose,0,natoms,x,f,charge,box,phi,grid,beta,nrnb);
free_rgrid(ghat,nx,ny);
return ener;
}
int gmx_pppm_do(FILE *log, gmx_pme_t pme,
gmx_bool bVerbose,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
int start, int nr,
t_nrnb *nrnb,
int pme_order, real *energy)
{
#ifdef DISABLE_PPPM
gmx_fatal(FARGS,"PPPM temporarily disabled while working on 2DPME\n");
return -1;
#else
/* Make the grid empty */
clear_fftgrid(grid);
/* First step: spreading the charges over the grid. */
spread_q(log,bVerbose,start,nr,x,charge,box,grid,nrnb);
/* In the parallel code we have to sum the grids from neighbouring nodes */
if (PAR(cr))
gmx_sum_qgrid(pme,cr,grid,GMX_SUM_QGRID_FORWARD);
/* Second step: solving the poisson equation in Fourier space */
solve_pppm(log,cr,grid,ghat,box,bVerbose,nrnb);
/* In the parallel code we have to sum once again... */
if (PAR(cr))
gmx_sum_qgrid(pme,cr,grid,GMX_SUM_QGRID_BACKWARD);
/* Third and last step: gather the forces, energies and potential
* from the grid.
*/
*energy = gather_f(log,bVerbose,start,nr,x,f,charge,box,
phi,grid,beta,nrnb);
return 0;
#endif
}
real do_pppm(FILE *log, bool bVerbose,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
t_nsborder *nsb, t_nrnb *nrnb)
{
real ener;
int start,nr;
start = START(nsb);
nr = HOMENR(nsb);
/* Make the grid empty */
clear_fftgrid(grid);
/* First step: spreading the charges over the grid. */
spread_q(log,bVerbose,start,nr,x,charge,box,grid,nrnb);
/* In the parallel code we have to sum the grids from neighbouring nodes */
if (PAR(cr))
sum_qgrid(cr,nsb,grid,TRUE);
/* Second step: solving the poisson equation in Fourier space */
solve_pppm(log,cr,grid,ghat,box,bVerbose,nrnb);
/* In the parallel code we have to sum once again... */
if (PAR(cr))
sum_qgrid(cr,nsb,grid,FALSE);
/* Third and last step: gather the forces, energies and potential
* from the grid.
*/
ener=gather_f(log,bVerbose,start,nr,x,f,charge,box,phi,grid,beta,nrnb);
return ener;
}
