*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013-2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, The GROMACS development team.
+ * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/* TPI STUFF */
if (EI_TPI(ir->eI))
{
- sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
- CHECK(ir->ePBC != epbcXYZ);
+ sprintf(err_buf, "TPI only works with pbc = %s", c_pbcTypeNames[PbcType::Xyz].c_str());
+ CHECK(ir->pbcType != PbcType::Xyz);
sprintf(err_buf, "with TPI nstlist should be larger than zero");
CHECK(ir->nstlist <= 0);
sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2", fep->sc_power);
CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
- sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
+ sprintf(err_buf,
+ "The soft-core sc-r-power is %d and can only be 6. (sc-r-power 48 is no longer "
+ "supported.)",
static_cast<int>(fep->sc_r_power));
- CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
+ CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0);
sprintf(err_buf,
"Can't use positive delta-lambda (%g) if initial state/lambda does not start at "
}
/* PBC/WALLS */
- sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
- CHECK(ir->nwall && ir->ePBC != epbcXY);
+ sprintf(err_buf, "walls only work with pbc=%s", c_pbcTypeNames[PbcType::XY].c_str());
+ CHECK(ir->nwall && ir->pbcType != PbcType::XY);
/* VACUUM STUFF */
- if (ir->ePBC != epbcXYZ && ir->nwall != 2)
+ if (ir->pbcType != PbcType::Xyz && ir->nwall != 2)
{
- if (ir->ePBC == epbcNONE)
+ if (ir->pbcType == PbcType::No)
{
if (ir->epc != epcNO)
{
}
else
{
- sprintf(err_buf, "Can not have pressure coupling with pbc=%s", epbc_names[ir->ePBC]);
+ sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
+ c_pbcTypeNames[ir->pbcType].c_str());
CHECK(ir->epc != epcNO);
}
- sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
+ sprintf(err_buf, "Can not have Ewald with pbc=%s", c_pbcTypeNames[ir->pbcType].c_str());
CHECK(EEL_FULL(ir->coulombtype));
- sprintf(err_buf, "Can not have dispersion correction with pbc=%s", epbc_names[ir->ePBC]);
+ sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
+ c_pbcTypeNames[ir->pbcType].c_str());
CHECK(ir->eDispCorr != edispcNO);
}
"with coulombtype = %s or coulombtype = %s\n"
"without periodic boundary conditions (pbc = %s) and\n"
"rcoulomb and rvdw set to zero",
- eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
+ eel_names[eelCUT], eel_names[eelUSER], c_pbcTypeNames[PbcType::No].c_str());
CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER))
- || (ir->ePBC != epbcNONE) || (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
+ || (ir->pbcType != PbcType::No) || (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
if (ir->nstlist > 0)
{
"Can not remove the rotation around the center of mass with periodic "
"molecules");
CHECK(ir->bPeriodicMols);
- if (ir->ePBC != epbcNONE)
+ if (ir->pbcType != PbcType::No)
{
warning(wi,
"Removing the rotation around the center of mass in a periodic system, "
}
}
- if (EI_STATE_VELOCITY(ir->eI) && !EI_SD(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
+ if (EI_STATE_VELOCITY(ir->eI) && !EI_SD(ir->eI) && ir->pbcType == PbcType::No && ir->comm_mode != ecmANGULAR)
{
sprintf(warn_buf,
"Tumbling and flying ice-cubes: We are not removing rotation around center of mass "
{
if (ir->ewald_geometry == eewg3D)
{
- sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s", epbc_names[ir->ePBC],
- eewg_names[eewg3DC]);
+ sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
+ c_pbcTypeNames[ir->pbcType].c_str(), eewg_names[eewg3DC]);
warning(wi, warn_buf);
}
/* This check avoids extra pbc coding for exclusion corrections */
sprintf(err_buf, "wall-ewald-zfac should be >= 2");
CHECK(ir->wall_ewald_zfac < 2);
}
- if ((ir->ewald_geometry == eewg3DC) && (ir->ePBC != epbcXY) && EEL_FULL(ir->coulombtype))
+ if ((ir->ewald_geometry == eewg3DC) && (ir->pbcType != PbcType::XY) && EEL_FULL(ir->coulombtype))
{
sprintf(warn_buf, "With %s and ewald_geometry = %s you should use pbc = %s",
- eel_names[ir->coulombtype], eewg_names[eewg3DC], epbc_names[epbcXY]);
+ eel_names[ir->coulombtype], eewg_names[eewg3DC], c_pbcTypeNames[PbcType::XY].c_str());
warning(wi, warn_buf);
}
if ((ir->epsilon_surface != 0) && EEL_FULL(ir->coulombtype))
}
- /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
- if (fep->sc_r_power == 48)
- {
- if (fep->sc_alpha > 0.1)
- {
- gmx_fatal(FARGS,
- "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004",
- fep->sc_alpha);
- }
- }
-
/* now read in the weights */
parse_n_real(weights, &nweights, &(expand->init_lambda_weights), wi);
if (nweights == 0)
printStringNoNewline(&inp, "nblist update frequency");
ir->nstlist = get_eint(&inp, "nstlist", 10, wi);
printStringNoNewline(&inp, "Periodic boundary conditions: xyz, no, xy");
- ir->ePBC = get_eeenum(&inp, "pbc", epbc_names, wi);
+ // TODO This conversion should be removed when proper std:string handling will be added to get_eeenum(...), etc.
+ std::vector<const char*> pbcTypesNamesChar;
+ for (const auto& pbcTypeName : c_pbcTypeNames)
+ {
+ pbcTypesNamesChar.push_back(pbcTypeName.c_str());
+ }
+ ir->pbcType = static_cast<PbcType>(get_eeenum(&inp, "pbc", pbcTypesNamesChar.data(), wi));
ir->bPeriodicMols = get_eeenum(&inp, "periodic-molecules", yesno_names, wi) != 0;
printStringNoNewline(&inp,
"Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
char warn_buf[STRLEN];
const char* ptr;
- ptr = check_box(ir->ePBC, box);
+ ptr = check_box(ir->pbcType, box);
if (ptr)
{
warning_error(wi, ptr);
ir->LincsWarnAngle = 90.0;
}
- if (ir->ePBC != epbcNONE)
+ if (ir->pbcType != PbcType::No)
{
if (ir->nstlist == 0)
{
"With nstlist=0 atoms are only put into the box at step 0, therefore drifting "
"atoms might cause the simulation to crash.");
}
- if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
+ if (gmx::square(ir->rlist) >= max_cutoff2(ir->pbcType, box))
{
sprintf(warn_buf,
"ERROR: The cut-off length is longer than half the shortest box vector or "
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff