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C++ snew_bc函数代码示例

原作者: [db:作者] 来自: [db:来源] 收藏 邀请

本文整理汇总了C++中snew_bc函数的典型用法代码示例。如果您正苦于以下问题：C++ snew_bc函数的具体用法？C++ snew_bc怎么用？C++ snew_bc使用的例子？那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。



在下文中一共展示了snew_bc函数的19个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于我们的系统推荐出更棒的C++代码示例。

示例1: bc_atomtypes

static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
{
  int nr;

  block_bc(cr,atomtypes->nr);

  nr = atomtypes->nr;

  snew_bc(cr,atomtypes->radius,nr);
  snew_bc(cr,atomtypes->vol,nr);
  snew_bc(cr,atomtypes->surftens,nr);
  snew_bc(cr,atomtypes->gb_radius,nr);
  snew_bc(cr,atomtypes->S_hct,nr);

  nblock_bc(cr,nr,atomtypes->radius);
  nblock_bc(cr,nr,atomtypes->vol);
  nblock_bc(cr,nr,atomtypes->surftens);
  nblock_bc(cr,nr,atomtypes->gb_radius);
  nblock_bc(cr,nr,atomtypes->S_hct);
}
开发者ID:aar2163，项目名称:GROMACS，代码行数:20，代码来源:mvdata.c


示例2: bc_pull

static void bc_pull(const t_commrec *cr,t_pull *pull)
{
  int g;

  block_bc(cr,*pull);
  snew_bc(cr,pull->grp,pull->ngrp+1);
  for(g=0; g<pull->ngrp+1; g++)
  {
      bc_pullgrp(cr,&pull->grp[g]);
  }
}
开发者ID:andersx，项目名称:gmx-debug，代码行数:11，代码来源:mvdata.c


示例3: bc_cmap

static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
{
    int i, j, nelem, ngrid;

    block_bc(cr, cmap_grid->ngrid);
    block_bc(cr, cmap_grid->grid_spacing);

    ngrid = cmap_grid->ngrid;
    nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;

    if (ngrid > 0)
    {
        snew_bc(cr, cmap_grid->cmapdata, ngrid);

        for (i = 0; i < ngrid; i++)
        {
            snew_bc(cr, cmap_grid->cmapdata[i].cmap, 4*nelem);
            nblock_bc(cr, 4*nelem, cmap_grid->cmapdata[i].cmap);
        }
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:21，代码来源:mvdata.c


示例4: bc_simtempvals

static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
{
    block_bc(cr, simtemp->simtemp_low);
    block_bc(cr, simtemp->simtemp_high);
    block_bc(cr, simtemp->eSimTempScale);
    snew_bc(cr, simtemp->temperatures, n_lambda);
    nblock_bc(cr, n_lambda, simtemp->temperatures);
    if (debug)
    {
        fprintf(debug, "after bc_simtempvals\n");
    }
}
开发者ID:MelroLeandro，项目名称:gromacs，代码行数:12，代码来源:broadcaststructs.cpp


示例5: bc_swapions

static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
{
    int i;


    block_bc(cr, *swap);

    /* Broadcast ion group atom indices */
    snew_bc(cr, swap->ind, swap->nat);
    nblock_bc(cr, swap->nat, swap->ind);

    /* Broadcast split groups atom indices */
    for (i = 0; i < 2; i++)
    {
        snew_bc(cr, swap->ind_split[i], swap->nat_split[i]);
        nblock_bc(cr, swap->nat_split[i], swap->ind_split[i]);
    }

    /* Broadcast solvent group atom indices */
    snew_bc(cr, swap->ind_sol, swap->nat_sol);
    nblock_bc(cr, swap->nat_sol, swap->ind_sol);
}
开发者ID:rbharath，项目名称:gromacs，代码行数:22，代码来源:mvdata.c


示例6: bc_symtab

static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
{
    int       i, nr, len;
    t_symbuf *symbuf;

    block_bc(cr, symtab->nr);
    nr = symtab->nr;
    snew_bc(cr, symtab->symbuf, 1);
    symbuf          = symtab->symbuf;
    symbuf->bufsize = nr;
    snew_bc(cr, symbuf->buf, nr);
    for (i = 0; i < nr; i++)
    {
        if (MASTER(cr))
        {
            len = strlen(symbuf->buf[i]) + 1;
        }
        block_bc(cr, len);
        snew_bc(cr, symbuf->buf[i], len);
        nblock_bc(cr, len, symbuf->buf[i]);
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:22，代码来源:mvdata.c


示例7: bc_molblock

static void bc_molblock(const t_commrec *cr, gmx_molblock_t *molb)
{
    block_bc(cr, molb->type);
    block_bc(cr, molb->nmol);
    block_bc(cr, molb->natoms_mol);
    block_bc(cr, molb->nposres_xA);
    if (molb->nposres_xA > 0)
    {
        snew_bc(cr, molb->posres_xA, molb->nposres_xA);
        nblock_bc(cr, molb->nposres_xA*DIM, molb->posres_xA[0]);
    }
    block_bc(cr, molb->nposres_xB);
    if (molb->nposres_xB > 0)
    {
        snew_bc(cr, molb->posres_xB, molb->nposres_xB);
        nblock_bc(cr, molb->nposres_xB*DIM, molb->posres_xB[0]);
    }
    if (debug)
    {
        fprintf(debug, "after bc_molblock\n");
    }
}
开发者ID:MelroLeandro，项目名称:gromacs，代码行数:22，代码来源:broadcaststructs.cpp


示例8: bc_inputrec

static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
{
    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->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);
    }
    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);
    }
}
开发者ID:MelroLeandro，项目名称:gromacs，代码行数:53，代码来源:broadcaststructs.cpp


示例9: bc_inputrec

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);
    }
}
开发者ID:MrTheodor，项目名称:gromacs，代码行数:53，代码来源:broadcaststructs.cpp


示例10: bc_fepvals

static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
{
    gmx_bool bAlloc = TRUE;
    int      i;

    block_bc(cr, fep->nstdhdl);
    block_bc(cr, fep->init_lambda);
    block_bc(cr, fep->init_fep_state);
    block_bc(cr, fep->delta_lambda);
    block_bc(cr, fep->bPrintEnergy);
    block_bc(cr, fep->n_lambda);
    if (fep->n_lambda > 0)
    {
        snew_bc(cr, fep->all_lambda, efptNR);
        nblock_bc(cr, efptNR, fep->all_lambda);
        for (i = 0; i < efptNR; i++)
        {
            snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
            nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
        }
    }
    block_bc(cr, fep->sc_alpha);
    block_bc(cr, fep->sc_power);
    block_bc(cr, fep->sc_r_power);
    block_bc(cr, fep->sc_sigma);
    block_bc(cr, fep->sc_sigma_min);
    block_bc(cr, fep->bScCoul);
    nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
    block_bc(cr, fep->dhdl_derivatives);
    block_bc(cr, fep->dh_hist_size);
    block_bc(cr, fep->dh_hist_spacing);
    if (debug)
    {
        fprintf(debug, "after bc_fepvals\n");
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:36，代码来源:mvdata.c


示例11: bc_swapions

static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
{
    block_bc(cr, *swap);

    /* Broadcast atom indices for split groups, solvent group, and for all user-defined swap groups */
    snew_bc(cr, swap->grp, swap->ngrp);
    for (int i = 0; i < swap->ngrp; i++)
    {
        t_swapGroup *g = &swap->grp[i];

        block_bc(cr, *g);
        snew_bc(cr, g->ind, g->nat);
        nblock_bc(cr, g->nat, g->ind);

        int len = 0;
        if (MASTER(cr))
        {
            len = strlen(g->molname);
        }
        block_bc(cr, len);
        snew_bc(cr, g->molname, len);
        nblock_bc(cr, len, g->molname);
    }
}
开发者ID:MelroLeandro，项目名称:gromacs，代码行数:24，代码来源:broadcaststructs.cpp


示例12: bc_pull

static void bc_pull(const t_commrec *cr, pull_params_t *pull)
{
    int g;

    block_bc(cr, *pull);
    snew_bc(cr, pull->group, pull->ngroup);
    for (g = 0; g < pull->ngroup; g++)
    {
        bc_pull_group(cr, &pull->group[g]);
    }
    snew_bc(cr, pull->coord, pull->ncoord);
    nblock_bc(cr, pull->ncoord, pull->coord);
    for (int c = 0; c < pull->ncoord; c++)
    {
        if (!MASTER(cr))
        {
            pull->coord[c].externalPotentialProvider = NULL;
        }
        if (pull->coord[c].eType == epullEXTERNAL)
        {
            bc_cstring(cr, &pull->coord[c].externalPotentialProvider);
        }
    }
}
开发者ID:MichalKononenko，项目名称:gromacs，代码行数:24，代码来源:broadcaststructs.cpp


示例13: bc_ilists

static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
{
    int ftype;

    /* Here we only communicate the non-zero length ilists */
    if (MASTER(cr))
    {
        for (ftype = 0; ftype < F_NRE; ftype++)
        {
            if (ilist[ftype].nr > 0)
            {
                block_bc(cr, ftype);
                block_bc(cr, ilist[ftype].nr);
                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
            }
        }
        ftype = -1;
        block_bc(cr, ftype);
    }
    else
    {
        for (ftype = 0; ftype < F_NRE; ftype++)
        {
            ilist[ftype].nr = 0;
        }
        do
        {
            block_bc(cr, ftype);
            if (ftype >= 0)
            {
                block_bc(cr, ilist[ftype].nr);
                snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
            }
        }
        while (ftype >= 0);
    }

    if (debug)
    {
        fprintf(debug, "after bc_ilists\n");
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:43，代码来源:mvdata.c


示例14: bc_strings

static void bc_strings(const t_commrec *cr,t_symtab *symtab,int nr,char ****nm)
{
  int  i;
  int  *handle;
  char ***NM;

  snew(handle,nr);
  if (MASTER(cr)) {
    NM = *nm;
    for(i=0; (i<nr); i++)
      handle[i] = lookup_symtab(symtab,NM[i]);
  }
  nblock_bc(cr,nr,handle);

  if (!MASTER(cr)) {
    snew_bc(cr,*nm,nr);
    NM = *nm;
    for (i=0; (i<nr); i++) 
      (*nm)[i] = get_symtab_handle(symtab,handle[i]);
  }
  sfree(handle);
}
开发者ID:aar2163，项目名称:GROMACS，代码行数:22，代码来源:mvdata.c


示例15: bc_groups

static void bc_groups(const t_commrec *cr, t_symtab *symtab,
                      int natoms, gmx_groups_t *groups)
{
    int dummy;
    int g, n;

    bc_grps(cr, groups->grps);
    block_bc(cr, groups->ngrpname);
    bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
    for (g = 0; g < egcNR; g++)
    {
        if (MASTER(cr))
        {
            if (groups->grpnr[g])
            {
                n = natoms;
            }
            else
            {
                n = 0;
            }
        }
        block_bc(cr, n);
        if (n == 0)
        {
            groups->grpnr[g] = NULL;
        }
        else
        {
            snew_bc(cr, groups->grpnr[g], n);
            nblock_bc(cr, n, groups->grpnr[g]);
        }
    }
    if (debug)
    {
        fprintf(debug, "after bc_groups\n");
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:38，代码来源:mvdata.c


示例16: bc_grpopts

static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
{
    int i, n;

    block_bc(cr, g->ngtc);
    block_bc(cr, g->ngacc);
    block_bc(cr, g->ngfrz);
    block_bc(cr, g->ngener);
    snew_bc(cr, g->nrdf, g->ngtc);
    snew_bc(cr, g->tau_t, g->ngtc);
    snew_bc(cr, g->ref_t, g->ngtc);
    snew_bc(cr, g->acc, g->ngacc);
    snew_bc(cr, g->nFreeze, g->ngfrz);
    snew_bc(cr, g->egp_flags, g->ngener*g->ngener);

    nblock_bc(cr, g->ngtc, g->nrdf);
    nblock_bc(cr, g->ngtc, g->tau_t);
    nblock_bc(cr, g->ngtc, g->ref_t);
    nblock_bc(cr, g->ngacc, g->acc);
    nblock_bc(cr, g->ngfrz, g->nFreeze);
    nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
    snew_bc(cr, g->annealing, g->ngtc);
    snew_bc(cr, g->anneal_npoints, g->ngtc);
    snew_bc(cr, g->anneal_time, g->ngtc);
    snew_bc(cr, g->anneal_temp, g->ngtc);
    nblock_bc(cr, g->ngtc, g->annealing);
    nblock_bc(cr, g->ngtc, g->anneal_npoints);
    for (i = 0; (i < g->ngtc); i++)
    {
        n = g->anneal_npoints[i];
        if (n > 0)
        {
            snew_bc(cr, g->anneal_time[i], n);
            snew_bc(cr, g->anneal_temp[i], n);
            nblock_bc(cr, n, g->anneal_time[i]);
            nblock_bc(cr, n, g->anneal_temp[i]);
        }
    }

    /* QMMM stuff, see inputrec */
    block_bc(cr, g->ngQM);
    snew_bc(cr, g->QMmethod, g->ngQM);
    snew_bc(cr, g->QMbasis, g->ngQM);
    snew_bc(cr, g->QMcharge, g->ngQM);
    snew_bc(cr, g->QMmult, g->ngQM);
    snew_bc(cr, g->bSH, g->ngQM);
    snew_bc(cr, g->CASorbitals, g->ngQM);
    snew_bc(cr, g->CASelectrons, g->ngQM);
    snew_bc(cr, g->SAon, g->ngQM);
    snew_bc(cr, g->SAoff, g->ngQM);
    snew_bc(cr, g->SAsteps, g->ngQM);

    if (g->ngQM)
    {
        nblock_bc(cr, g->ngQM, g->QMmethod);
        nblock_bc(cr, g->ngQM, g->QMbasis);
        nblock_bc(cr, g->ngQM, g->QMcharge);
        nblock_bc(cr, g->ngQM, g->QMmult);
        nblock_bc(cr, g->ngQM, g->bSH);
        nblock_bc(cr, g->ngQM, g->CASorbitals);
        nblock_bc(cr, g->ngQM, g->CASelectrons);
        nblock_bc(cr, g->ngQM, g->SAon);
        nblock_bc(cr, g->ngQM, g->SAoff);
        nblock_bc(cr, g->ngQM, g->SAsteps);
        /* end of QMMM stuff */
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:67，代码来源:mvdata.c


示例17: bcast_state

void bcast_state(const t_commrec *cr, t_state *state)
{
    int      i, nnht, nnhtp;
    gmx_bool bAlloc;

    if (!PAR(cr))
    {
        return;
    }

    /* Broadcasts the state sizes and flags from the master to all nodes
     * in cr->mpi_comm_mygroup. The arrays are not broadcasted. */
    block_bc(cr, state->natoms);
    block_bc(cr, state->ngtc);
    block_bc(cr, state->nnhpres);
    block_bc(cr, state->nhchainlength);
    block_bc(cr, state->flags);
    if (state->lambda == NULL)
    {
        snew_bc(cr, state->lambda, efptNR)
    }

    if (cr->dd)
    {
        /* We allocate dynamically in dd_partition_system. */
        return;
    }
    /* The code below is reachable only by TPI and NM, so it is not
       tested by anything. */

    nnht  = (state->ngtc)*(state->nhchainlength);
    nnhtp = (state->nnhpres)*(state->nhchainlength);

    /* We still need to allocate the arrays in state for non-master
     * ranks, which is done (implicitly via bAlloc) in the dirty,
     * dirty nblock_abc macro. */
    bAlloc = !MASTER(cr);
    if (bAlloc)
    {
        state->nalloc = state->natoms;
    }
    for (i = 0; i < estNR; i++)
    {
        if (state->flags & (1<<i))
        {
            switch (i)
            {
                case estLAMBDA:  nblock_bc(cr, efptNR, state->lambda); break;
                case estFEPSTATE: block_bc(cr, state->fep_state); break;
                case estBOX:     block_bc(cr, state->box); break;
                case estBOX_REL: block_bc(cr, state->box_rel); break;
                case estBOXV:    block_bc(cr, state->boxv); break;
                case estPRES_PREV: block_bc(cr, state->pres_prev); break;
                case estSVIR_PREV: block_bc(cr, state->svir_prev); break;
                case estFVIR_PREV: block_bc(cr, state->fvir_prev); break;
                case estNH_XI:   nblock_abc(cr, nnht, state->nosehoover_xi); break;
                case estNH_VXI:  nblock_abc(cr, nnht, state->nosehoover_vxi); break;
                case estNHPRES_XI:   nblock_abc(cr, nnhtp, state->nhpres_xi); break;
                case estNHPRES_VXI:  nblock_abc(cr, nnhtp, state->nhpres_vxi); break;
                case estTC_INT:  nblock_abc(cr, state->ngtc, state->therm_integral); break;
                case estVETA:    block_bc(cr, state->veta); break;
                case estVOL0:    block_bc(cr, state->vol0); break;
                case estX:       nblock_abc(cr, state->natoms, state->x); break;
                case estV:       nblock_abc(cr, state->natoms, state->v); break;
                case estSDX:     nblock_abc(cr, state->natoms, state->sd_X); break;
                case estCGP:     nblock_abc(cr, state->natoms, state->cg_p); break;
                case estDISRE_INITF: block_bc(cr, state->hist.disre_initf); break;
                case estDISRE_RM3TAV:
                    block_bc(cr, state->hist.ndisrepairs);
                    nblock_abc(cr, state->hist.ndisrepairs, state->hist.disre_rm3tav);
                    break;
                case estORIRE_INITF: block_bc(cr, state->hist.orire_initf); break;
                case estORIRE_DTAV:
                    block_bc(cr, state->hist.norire_Dtav);
                    nblock_abc(cr, state->hist.norire_Dtav, state->hist.orire_Dtav);
                    break;
                default:
                    gmx_fatal(FARGS,
                              "Communication is not implemented for %s in bcast_state",
                              est_names[i]);
            }
        }
    }
}
开发者ID:rbharath，项目名称:gromacs，代码行数:84，代码来源:mvdata.c


示例18: bc_block

static void bc_block(const t_commrec *cr, t_block *block)
{
    block_bc(cr, block->nr);
    snew_bc(cr, block->index, block->nr+1);
    nblock_bc(cr, block->nr+1, block->index);
}
开发者ID:rbharath，项目名称:gromacs，代码行数:6，代码来源:mvdata.c


示例19: bc_imd

static void bc_imd(const t_commrec *cr, t_IMD *imd)
{
    block_bc(cr, *imd);
    snew_bc(cr, imd->ind, imd->nat);
    nblock_bc(cr, imd->nat, imd->ind);
}
开发者ID:MelroLeandro，项目名称:gromacs，代码行数:6，代码来源:broadcaststructs.cpp



注：本文中的snew_bc函数示例由纯净天空整理自Github/MSDocs等源码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。

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