void init_state(t_state *state, int natoms, int ngtc, int nnhpres, int nhchainlength, int dfhistNumLambda)
{
int i;
state->natoms = natoms;
state->flags = 0;
state->fep_state = 0;
state->lambda = 0;
snew(state->lambda, efptNR);
for (i = 0; i < efptNR; i++)
{
state->lambda[i] = 0;
}
state->veta = 0;
clear_mat(state->box);
clear_mat(state->box_rel);
clear_mat(state->boxv);
clear_mat(state->pres_prev);
clear_mat(state->svir_prev);
clear_mat(state->fvir_prev);
init_gtc_state(state, ngtc, nnhpres, nhchainlength);
state->nalloc = state->natoms;
if (state->nalloc > 0)
{
/* We need to allocate one element extra, since we might use
* (unaligned) 4-wide SIMD loads to access rvec entries.
*/
snew(state->x, state->nalloc + 1);
snew(state->v, state->nalloc + 1);
}
else
{
state->x = NULL;
state->v = NULL;
}
state->cg_p = NULL;
zero_history(&state->hist);
zero_ekinstate(&state->ekinstate);
snew(state->enerhist, 1);
init_energyhistory(state->enerhist);
if (dfhistNumLambda > 0)
{
snew(state->dfhist, 1);
init_df_history(state->dfhist, dfhistNumLambda);
}
else
{
state->dfhist = NULL;
}
state->swapstate = NULL;
state->edsamstate = NULL;
state->ddp_count = 0;
state->ddp_count_cg_gl = 0;
state->cg_gl = NULL;
state->cg_gl_nalloc = 0;
}
void init_state(t_state *state, int natoms, int ngtc, int nnhpres, int nhchainlength, int nlambda)
{
int i;
state->natoms = natoms;
state->flags = 0;
state->fep_state = 0;
state->lambda = 0;
snew(state->lambda, efptNR);
for (i = 0; i < efptNR; i++)
{
state->lambda[i] = 0;
}
state->veta = 0;
clear_mat(state->box);
clear_mat(state->box_rel);
clear_mat(state->boxv);
clear_mat(state->pres_prev);
clear_mat(state->svir_prev);
clear_mat(state->fvir_prev);
init_gtc_state(state, ngtc, nnhpres, nhchainlength);
state->nalloc = state->natoms;
if (state->nalloc > 0)
{
snew(state->x, state->nalloc);
snew(state->v, state->nalloc);
}
else
{
state->x = NULL;
state->v = NULL;
}
state->sd_X = NULL;
state->cg_p = NULL;
zero_history(&state->hist);
zero_ekinstate(&state->ekinstate);
snew(state->enerhist, 1);
init_energyhistory(state->enerhist);
init_df_history(&state->dfhist, nlambda);
init_swapstate(&state->swapstate);
state->ddp_count = 0;
state->ddp_count_cg_gl = 0;
state->cg_gl = NULL;
state->cg_gl_nalloc = 0;
}
