static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
{
gmx_bool bAlloc = TRUE;
int i;
block_bc(cr, *inputrec);
bc_grpopts(cr, &(inputrec->opts));
/* even if efep is efepNO, we need to initialize to make sure that
* n_lambda is set to zero */
snew_bc(cr, inputrec->fepvals, 1);
if (inputrec->efep != efepNO || inputrec->bSimTemp)
{
bc_fepvals(cr, inputrec->fepvals);
}
/* need to initialize this as well because of data checked for in the logic */
snew_bc(cr, inputrec->expandedvals, 1);
if (inputrec->bExpanded)
{
bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
}
snew_bc(cr, inputrec->simtempvals, 1);
if (inputrec->bSimTemp)
{
bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
}
if (inputrec->ePull != epullNO)
{
snew_bc(cr, inputrec->pull, 1);
bc_pull(cr, inputrec->pull);
}
if (inputrec->bRot)
{
snew_bc(cr, inputrec->rot, 1);
bc_rot(cr, inputrec->rot);
}
if (inputrec->bIMD)
{
snew_bc(cr, inputrec->imd, 1);
bc_imd(cr, inputrec->imd);
}
for (i = 0; (i < DIM); i++)
{
bc_cosines(cr, &(inputrec->ex[i]));
bc_cosines(cr, &(inputrec->et[i]));
}
if (inputrec->eSwapCoords != eswapNO)
{
snew_bc(cr, inputrec->swap, 1);
bc_swapions(cr, inputrec->swap);
}
if (inputrec->bAdress)
{
snew_bc(cr, inputrec->adress, 1);
bc_adress(cr, inputrec->adress);
}
}
static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
{
/* The statement below is dangerous. It overwrites all structures in inputrec.
* If something is added to inputrec, like efield it will need to be
* treated here.
*/
gmx::IInputRecExtension *eptr = inputrec->efield;
block_bc(cr, *inputrec);
inputrec->efield = eptr;
bc_grpopts(cr, &(inputrec->opts));
/* even if efep is efepNO, we need to initialize to make sure that
* n_lambda is set to zero */
snew_bc(cr, inputrec->fepvals, 1);
if (inputrec->efep != efepNO || inputrec->bSimTemp)
{
bc_fepvals(cr, inputrec->fepvals);
}
/* need to initialize this as well because of data checked for in the logic */
snew_bc(cr, inputrec->expandedvals, 1);
if (inputrec->bExpanded)
{
bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
}
snew_bc(cr, inputrec->simtempvals, 1);
if (inputrec->bSimTemp)
{
bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
}
if (inputrec->bPull)
{
snew_bc(cr, inputrec->pull, 1);
bc_pull(cr, inputrec->pull);
}
if (inputrec->bRot)
{
snew_bc(cr, inputrec->rot, 1);
bc_rot(cr, inputrec->rot);
}
if (inputrec->bIMD)
{
snew_bc(cr, inputrec->imd, 1);
bc_imd(cr, inputrec->imd);
}
inputrec->efield->broadCast(cr);
if (inputrec->eSwapCoords != eswapNO)
{
snew_bc(cr, inputrec->swap, 1);
bc_swapions(cr, inputrec->swap);
}
}
static void bc_inputrec(const t_commrec *cr,t_inputrec *inputrec)
{
bool bAlloc=TRUE;
int i;
block_bc(cr,*inputrec);
snew_bc(cr,inputrec->flambda,inputrec->n_flambda);
nblock_bc(cr,inputrec->n_flambda,inputrec->flambda);
bc_grpopts(cr,&(inputrec->opts));
if (inputrec->ePull != epullNO) {
snew_bc(cr,inputrec->pull,1);
bc_pull(cr,inputrec->pull);
}
for(i=0; (i<DIM); i++) {
bc_cosines(cr,&(inputrec->ex[i]));
bc_cosines(cr,&(inputrec->et[i]));
}
}