mgparm.c

/**
 *  @file    mgparm.c
 *  @ingroup MGparm
 *  @author  Nathan Baker
 *  @brief   Class MGparm methods
 *  @version $Id$
 *  @attention
 *  @verbatim
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 *  Nathan A. Baker (nathan.baker@pnnl.gov)
 *  Pacific Northwest National Laboratory
 *
 *  Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2010-2012 Battelle Memorial Institute. Developed at the
 * Pacific Northwest National Laboratory, operated by Battelle Memorial
 * Institute, Pacific Northwest Division for the U.S. Department of Energy.
 *
 * Portions Copyright (c) 2002-2010, Washington University in St. Louis.
 * Portions Copyright (c) 2002-2010, Nathan A. Baker.
 * Portions Copyright (c) 1999-2002, The Regents of the University of
 * California.
 * Portions Copyright (c) 1995, Michael Holst.
 * All rights reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 *
 * Redistributions of source code must retain the above copyright notice, this
 * list of conditions and the following disclaimer.
 *
 * Redistributions in binary form must reproduce the above copyright notice,
 * this list of conditions and the following disclaimer in the documentation
 * and/or other materials provided with the distribution.
 *
 * Neither the name of the developer nor the names of its contributors may be
 * used to endorse or promote products derived from this software without
 * specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF
 * THE POSSIBILITY OF SUCH DAMAGE.
 *
 * @endverbatim
 */

#include "mgparm.h"

VEMBED(rcsid="$Id$")

#if !defined(VINLINE_MGPARM)

#endif /* if !defined(VINLINE_MGPARM) */

VPUBLIC void MGparm_setCenterX(MGparm *thee, double x) {
    VASSERT(thee != VNULL);
    thee->center[0] = x;
}
VPUBLIC void MGparm_setCenterY(MGparm *thee, double y) {
    VASSERT(thee != VNULL);
    thee->center[1] = y;
}
VPUBLIC void MGparm_setCenterZ(MGparm *thee, double z) {
    VASSERT(thee != VNULL);
    thee->center[2] = z;
}
VPUBLIC double MGparm_getCenterX(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->center[0];
}
VPUBLIC double MGparm_getCenterY(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->center[1];
}
VPUBLIC double MGparm_getCenterZ(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->center[2];
}
VPUBLIC int MGparm_getNx(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->dime[0];
}
VPUBLIC int MGparm_getNy(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->dime[1];
}
VPUBLIC int MGparm_getNz(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->dime[2];
}
VPUBLIC double MGparm_getHx(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->grid[0];
}
VPUBLIC double MGparm_getHy(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->grid[1];
}
VPUBLIC double MGparm_getHz(MGparm *thee) {
    VASSERT(thee != VNULL);
    return thee->grid[2];
}

VPUBLIC MGparm* MGparm_ctor(MGparm_CalcType type) {

    /* Set up the structure */
    MGparm *thee = VNULL;
    thee = (MGparm*)Vmem_malloc(VNULL, 1, sizeof(MGparm));
    VASSERT( thee != VNULL);
    VASSERT( MGparm_ctor2(thee, type) == VRC_SUCCESS );

    return thee;
}

VPUBLIC Vrc_Codes MGparm_ctor2(MGparm *thee, MGparm_CalcType type) {

    int i;

    if (thee == VNULL) return VRC_FAILURE;

    for (i=0; i<3; i++) {
        thee->dime[i] = -1;
        thee->pdime[i] = 1;
    }

    thee->parsed = 0;
    thee->type = type;

    /* *** GENERIC PARAMETERS *** */
    thee->setdime = 0;
    thee->setchgm = 0;

    /* *** TYPE 0 PARAMETERS *** */
    thee->nlev = VMGNLEV;
    thee->setnlev = 1;
    thee->etol = 1.0e-6;
    thee->setetol = 0;
    thee->setgrid = 0;
    thee->setglen = 0;
    thee->setgcent = 0;

    /* *** TYPE 1 & 2 PARAMETERS *** */
    thee->setcglen = 0;
    thee->setfglen = 0;
    thee->setcgcent = 0;
    thee->setfgcent = 0;

    /* *** TYPE 2 PARAMETERS *** */
    thee->setpdime = 0;
    thee->setrank = 0;
    thee->setsize = 0;
    thee->setofrac = 0;
    for (i=0; i<6; i++) thee->partDisjOwnSide[i] = 0;
    thee->setasync = 0;

    /* *** Default parameters for TINKER *** */
    thee->chgs = VCM_CHARGE;

    thee->useAqua = 0;
    thee->setUseAqua = 0;

    return VRC_SUCCESS;
}

VPUBLIC void MGparm_dtor(MGparm **thee) {
    if ((*thee) != VNULL) {
        MGparm_dtor2(*thee);
        Vmem_free(VNULL, 1, sizeof(MGparm), (void **)thee);
        (*thee) = VNULL;
    }
}

VPUBLIC void MGparm_dtor2(MGparm *thee) { ; }

VPUBLIC Vrc_Codes MGparm_check(MGparm *thee) {

    Vrc_Codes rc;
    int i, tdime[3], ti, tnlev[3], nlev;

    rc = VRC_SUCCESS;

    Vnm_print(0, "MGparm_check:  checking MGparm object of type %d.\n",
              thee->type);

    /* Check to see if we were even filled... */
    if (!thee->parsed) {
        Vnm_print(2, "MGparm_check:  not filled!\n");
        return VRC_FAILURE;
    }

    /* Check generic settings */
    if (!thee->setdime) {
        Vnm_print(2, "MGparm_check:  DIME not set!\n");
        rc = VRC_FAILURE;
    }
    if (!thee->setchgm) {
        Vnm_print(2, "MGparm_check: CHGM not set!\n");
        return VRC_FAILURE;
    }


    /* Check sequential manual & dummy settings */
    if ((thee->type == MCT_MANUAL) || (thee->type == MCT_DUMMY)) {
        if ((!thee->setgrid) && (!thee->setglen)) {
            Vnm_print(2, "MGparm_check:  Neither GRID nor GLEN set!\n");
            rc = VRC_FAILURE;
        }
        if ((thee->setgrid) && (thee->setglen)) {
            Vnm_print(2, "MGparm_check:  Both GRID and GLEN set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setgcent) {
            Vnm_print(2, "MGparm_check:  GCENT not set!\n");
            rc = VRC_FAILURE;
        }
    }

    /* Check sequential and parallel automatic focusing settings */
    if ((thee->type == MCT_AUTO) || (thee->type == MCT_PARALLEL)) {
        if (!thee->setcglen) {
            Vnm_print(2, "MGparm_check:  CGLEN not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setfglen) {
            Vnm_print(2, "MGparm_check:  FGLEN not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setcgcent) {
            Vnm_print(2, "MGparm_check:  CGCENT not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setfgcent) {
            Vnm_print(2, "MGparm_check:  FGCENT not set!\n");
            rc = VRC_FAILURE;
        }
    }

    /* Check parallel automatic focusing settings */
    if (thee->type == MCT_PARALLEL) {
        if (!thee->setpdime) {
            Vnm_print(2, "MGparm_check:  PDIME not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setrank) {
            Vnm_print(2, "MGparm_check:  PROC_RANK not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setsize) {
            Vnm_print(2, "MGparm_check:  PROC_SIZE not set!\n");
            rc = VRC_FAILURE;
        }
        if (!thee->setofrac) {
            Vnm_print(2, "MGparm_check:  OFRAC not set!\n");
            rc = VRC_FAILURE;
        }
    }

    /* Perform a sanity check on nlev and dime, resetting values as necessary */
    if (rc == 1) {
    /* Calculate the actual number of grid points and nlev to satisfy the
     * formula:  n = c * 2^(l+1) + 1, where n is the number of grid points,
     * c is an integer, and l is the number of levels */
    if (thee->type != MCT_DUMMY) {
        for (i=0; i<3; i++) {
            /* See if the user picked a reasonable value, if not then fix it */
            ti = thee->dime[i] - 1;
            if (ti == VPOW(2, (thee->nlev+1))) {
                tnlev[i] = thee->nlev;
                tdime[i] = thee->dime[i];
            } else {
                tdime[i] = thee->dime[i];
                ti = tdime[i] - 1;
                tnlev[i] = 0;
                /* Find the maximum number of times this dimension can be
                 * divided by two */
                while (VEVEN(ti)) {
                    (tnlev[i])++;
                    ti = (int)ceil(0.5*ti);
                }
                (tnlev[i])--;
                /* We'd like to have at least VMGNLEV levels in the multigrid
                 * hierarchy.  This means that the dimension needs to be
                 * c*2^VMGNLEV + 1, where c is an integer. */
                if ((tdime[i] > 65) && (tnlev[i] < VMGNLEV)) {
                    Vnm_print(2, "NOsh:  Bad dime[%d]  = %d (%d nlev)!\n",
                      i, tdime[i], tnlev[i]);
                    ti = (int)(tdime[i]/VPOW(2.,(VMGNLEV+1)));
                    if (ti < 1) ti = 1;
                    tdime[i] = ti*(int)(VPOW(2.,(VMGNLEV+1))) + 1;
                    tnlev[i] = 4;
                    Vnm_print(2, "NOsh:  Reset dime[%d] to %d and (nlev = %d).\n", i, tdime[i], VMGNLEV);
                }
            }
        }
    } else { /* We are a dummy calculation, but we still need positive numbers of points */
        for (i=0; i<3; i++) {
            tnlev[i] = thee->nlev;
            tdime[i] = thee->dime[i];
                if (thee->dime[i] <= 0) {
                    Vnm_print(2, "NOsh:  Resetting dime[%d] from %d to 3.\n", i, thee->dime[i]);
                    thee->dime[i] = 3;
            }
        }
    }

    /* The actual number of levels we'll be using is the smallest number of
         * possible levels in any dimensions */
        nlev = VMIN2(tnlev[0], tnlev[1]);
        nlev = VMIN2(nlev, tnlev[2]);
        /* Set the number of levels and dimensions */
        Vnm_print(0, "NOsh:  nlev = %d, dime = (%d, %d, %d)\n", nlev, tdime[0],
          tdime[1], tdime[2]);
        thee->nlev = nlev;
        if (thee->nlev <= 0) {
            Vnm_print(2, "MGparm_check:  illegal nlev (%d); check your grid dimensions!\n", thee->nlev);
            rc = VRC_FAILURE;
        }
        if (thee->nlev < 2) {
            Vnm_print(2, "MGparm_check:  you're using a very small nlev (%d) and therefore\n", thee->nlev);
            Vnm_print(2, "MGparm_check:  will not get the optimal performance of the multigrid\n");
            Vnm_print(2, "MGparm_check:  algorithm.  Please check your grid dimensions.\n");
        }
        for (i=0; i<3; i++) thee->dime[i] = tdime[i];
    }

    if (!thee->setUseAqua) thee->useAqua = 0;

    return rc;
}

VPUBLIC void MGparm_copy(MGparm *thee, MGparm *parm) {

    int i;

    VASSERT(thee != VNULL);
    VASSERT(parm != VNULL);


    thee->type = parm->type;
    thee->parsed = parm->parsed;

    /* *** GENERIC PARAMETERS *** */
    for (i=0; i<3; i++) thee->dime[i] = parm->dime[i];
    thee->setdime = parm->setdime;
    thee->chgm = parm->chgm;
    thee->setchgm = parm->setchgm;
    thee->chgs = parm->chgs;

    /* *** TYPE 0 PARMS *** */
    thee->nlev = parm->nlev;
    thee->setnlev = parm->setnlev;
    thee->etol = parm->etol;
    thee->setetol = parm->setetol;
    for (i=0; i<3; i++) thee->grid[i] = parm->grid[i];
    thee->setgrid = parm->setgrid;
    for (i=0; i<3; i++) thee->glen[i] = parm->glen[i];
    thee->setglen = parm->setglen;
    thee->cmeth = parm->cmeth;
    for (i=0; i<3; i++) thee->center[i] = parm->center[i];
    thee->setgcent = parm->setgcent;
    thee->centmol = parm->centmol;

    /* *** TYPE 1 & 2 PARMS *** */
    for (i=0; i<3; i++) thee->cglen[i] = parm->cglen[i];
    thee->setcglen = parm->setcglen;
    for (i=0; i<3; i++) thee->fglen[i] = parm->fglen[i];
    thee->setfglen = parm->setfglen;
    thee->ccmeth = parm->ccmeth;
    for (i=0; i<3; i++) thee->ccenter[i] = parm->ccenter[i];
    thee->setcgcent = parm->setcgcent;
    thee->ccentmol = parm->ccentmol;
    thee->fcmeth = parm->fcmeth;
    for (i=0; i<3; i++) thee->fcenter[i] = parm->fcenter[i];
    thee->setfgcent = parm->setfgcent;
    thee->fcentmol = parm->fcentmol;

    /* *** TYPE 2 PARMS *** */
    for (i=0; i<3; i++)
      thee->partDisjCenter[i] = parm->partDisjCenter[i];
    for (i=0; i<3; i++)
      thee->partDisjLength[i] = parm->partDisjLength[i];
    for (i=0; i<6; i++)
      thee->partDisjOwnSide[i] = parm->partDisjOwnSide[i];
    for (i=0; i<3; i++) thee->pdime[i] = parm->pdime[i];
    thee->setpdime = parm->setpdime;
    thee->proc_rank = parm->proc_rank;
    thee->setrank = parm->setrank;
    thee->proc_size = parm->proc_size;
    thee->setsize = parm->setsize;
    thee->ofrac = parm->ofrac;
    thee->setofrac = parm->setofrac;
    thee->setasync = parm->setasync;
    thee->async = parm->async;

    thee->nonlintype = parm->nonlintype;
    thee->setnonlintype = parm->setnonlintype;

    thee->method = parm->method;
    thee->method = parm->method;

    thee->useAqua = parm->useAqua;
    thee->setUseAqua = parm->setUseAqua;
}

VPRIVATE Vrc_Codes MGparm_parseDIME(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    int ti;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0){
        Vnm_print(2, "parseMG:  Read non-integer (%s) while parsing DIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->dime[0] = ti;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing DIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->dime[1] = ti;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing DIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->dime[2] = ti;
    thee->setdime = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseCHGM(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    Vchrg_Meth ti;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", (int*)(&ti)) == 1) {
        thee->chgm = ti;
        thee->setchgm = 1;
        Vnm_print(2, "NOsh:  Warning -- parsed deprecated statment \"chgm %d\".\n", ti);
        Vnm_print(2, "NOsh:  Please use \"chgm ");
        switch (thee->chgm) {
            case VCM_TRIL:
                Vnm_print(2, "spl0");
                break;
            case VCM_BSPL2:
                Vnm_print(2, "spl2");
                break;
            case VCM_BSPL4:
                Vnm_print(2, "spl4");
                break;
            default:
                Vnm_print(2, "UNKNOWN");
                break;
        }
        Vnm_print(2, "\" instead!\n");
        return VRC_SUCCESS;
    } else if (Vstring_strcasecmp(tok, "spl0") == 0) {
        thee->chgm = VCM_TRIL;
        thee->setchgm = 1;
        return VRC_SUCCESS;
    } else if (Vstring_strcasecmp(tok, "spl2") == 0) {
        thee->chgm = VCM_BSPL2;
        thee->setchgm = 1;
        return VRC_SUCCESS;
    } else if (Vstring_strcasecmp(tok, "spl4") == 0) {
        thee->chgm = VCM_BSPL4;
        thee->setchgm = 1;
        return VRC_SUCCESS;
    } else {
        Vnm_print(2, "NOsh:  Unrecognized parameter (%s) when parsing \
chgm!\n", tok);
        return VRC_WARNING;
    }
    return VRC_WARNING;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseNLEV(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    int ti;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing NLEV \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->nlev = ti;
    thee->setnlev = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseETOL(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing etol \
keyword!\n", tok);
        return VRC_WARNING;
    } else if (tf <= 0.0) {
        Vnm_print(2, "parseMG:  etol must be greater than 0!\n");
        return VRC_WARNING;
    } else thee->etol = tf;
    thee->setetol = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}


VPRIVATE Vrc_Codes MGparm_parseGRID(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GRID \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->grid[0] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GRID \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->grid[1] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GRID \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->grid[2] = tf;
    thee->setgrid = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseGLEN(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->glen[0] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->glen[1] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing GLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->glen[2] = tf;
    thee->setglen = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseGAMMA(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    Vnm_print(2, "parseMG:  GAMMA keyword deprecated!\n");
    Vnm_print(2, "parseMG:  If you are using PyMOL or VMD and still seeing this message,\n");
    Vnm_print(2, "parseMG:  please contact the developers of those programs regarding this message.\n");
    return VRC_SUCCESS;

VERROR1:
    Vnm_print(2, "parseMG:  ran out of tokens!\n");
    return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseGCENT(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;
    int ti;

    /* If the next token isn't a float, it probably means we want to
     * center on a molecule */
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        if (Vstring_strcasecmp(tok, "mol") == 0) {
            VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
            if (sscanf(tok, "%d", &ti) == 0) {
                Vnm_print(2, "NOsh:  Read non-int (%s) while parsing \
GCENT MOL keyword!\n", tok);
                return VRC_WARNING;
            } else {
                thee->cmeth = MCM_MOLECULE;
                /* Subtract 1 here to convert user numbering (1, 2, 3, ...) into
                array index */
                thee->centmol = ti - 1;
            }
        } else {
            Vnm_print(2, "NOsh:  Unexpected keyword (%s) while parsing \
GCENT!\n", tok);
            return VRC_WARNING;
        }
    } else {
        thee->center[0] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
GCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->center[1] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
GCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->center[2] = tf;
    }
    thee->setgcent = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseCGLEN(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing CGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->cglen[0] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing CGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->cglen[1] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing CGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->cglen[2] = tf;
    thee->setcglen = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseFGLEN(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing FGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->fglen[0] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing FGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->fglen[1] = tf;
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-float (%s) while parsing FGLEN \
keyword!\n", tok);
        return VRC_WARNING;
    } else thee->fglen[2] = tf;
    thee->setfglen = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseCGCENT(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;
    int ti;

    /* If the next token isn't a float, it probably means we want to
     * center on a molecule */
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        if (Vstring_strcasecmp(tok, "mol") == 0) {
            VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
            if (sscanf(tok, "%d", &ti) == 0) {
                Vnm_print(2, "NOsh:  Read non-int (%s) while parsing \
CGCENT MOL keyword!\n", tok);
                return VRC_WARNING;
            } else {
                thee->ccmeth = MCM_MOLECULE;
                /* Subtract 1 here to convert user numbering (1, 2, 3, ...) into
                array index */
                thee->ccentmol = ti - 1;
            }
        } else {
            Vnm_print(2, "NOsh:  Unexpected keyword (%s) while parsing \
CGCENT!\n", tok);
            return VRC_WARNING;
            }
    } else {
        thee->ccenter[0] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
CGCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->ccenter[1] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
CGCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->ccenter[2] = tf;
    }
    thee->setcgcent = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseFGCENT(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;
    int ti;

    /* If the next token isn't a float, it probably means we want to
     * center on a molecule */
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        if (Vstring_strcasecmp(tok, "mol") == 0) {
            VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
            if (sscanf(tok, "%d", &ti) == 0) {
                 Vnm_print(2, "NOsh:  Read non-int (%s) while parsing \
FGCENT MOL keyword!\n", tok);
                 return VRC_WARNING;
            } else {
                thee->fcmeth = MCM_MOLECULE;
                /* Subtract 1 here to convert user numbering (1, 2, 3, ...) into
                array index */
                thee->fcentmol = ti - 1;
            }
        } else {
            Vnm_print(2, "NOsh:  Unexpected keyword (%s) while parsing \
FGCENT!\n", tok);
            return VRC_WARNING;
        }
    } else {
        thee->fcenter[0] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
FGCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->fcenter[1] = tf;
        VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
        if (sscanf(tok, "%lf", &tf) == 0) {
            Vnm_print(2, "NOsh:  Read non-float (%s) while parsing \
FGCENT keyword!\n", tok);
            return VRC_WARNING;
        }
        thee->fcenter[2] = tf;
    }
    thee->setfgcent = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parsePDIME(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    int ti;

    /* Read the number of grid points */
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing PDIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else {
        thee->pdime[0] = ti;
    }
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing PDIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else {
        thee->pdime[1] = ti;
    }
    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%d", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing PDIME \
keyword!\n", tok);
        return VRC_WARNING;
    } else {
        thee->pdime[2] = ti;
    }
    thee->setpdime = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseOFRAC(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    double tf;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%lf", &tf) == 0) {
        Vnm_print(2, "NOsh:  Read non-int (%s) while parsing OFRAC \
keyword!\n", tok);
        return VRC_WARNING;
    }
    thee->ofrac = tf;
    thee->setofrac = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseASYNC(MGparm *thee, Vio *sock) {

    char tok[VMAX_BUFSIZE];
    int ti;

    VJMPERR1(Vio_scanf(sock, "%s", tok) == 1);
    if (sscanf(tok, "%i", &ti) == 0) {
        Vnm_print(2, "NOsh:  Read non-integer (%s) while parsing ASYNC \
keyword!\n", tok);
        return VRC_WARNING;
    }
    thee->async = ti;
    thee->setasync = 1;
    return VRC_SUCCESS;

    VERROR1:
        Vnm_print(2, "parseMG:  ran out of tokens!\n");
        return VRC_WARNING;
}

VPRIVATE Vrc_Codes MGparm_parseUSEAQUA(MGparm *thee, Vio *sock) {
    Vnm_print(0, "NOsh: parsed useaqua\n");
    thee->useAqua = 1;
    thee->setUseAqua = 1;
    return VRC_SUCCESS;
}

VPUBLIC Vrc_Codes MGparm_parseToken(MGparm *thee, char tok[VMAX_BUFSIZE],
  Vio *sock) {

    if (thee == VNULL) {
        Vnm_print(2, "parseMG:  got NULL thee!\n");
        return VRC_WARNING;
    }
    if (sock == VNULL) {
        Vnm_print(2, "parseMG:  got NULL socket!\n");
        return VRC_WARNING;
    }

    Vnm_print(0, "MGparm_parseToken:  trying %s...\n", tok);


    if (Vstring_strcasecmp(tok, "dime") == 0) {
        return MGparm_parseDIME(thee, sock);
    } else if (Vstring_strcasecmp(tok, "chgm") == 0) {
        return MGparm_parseCHGM(thee, sock);
    } else if (Vstring_strcasecmp(tok, "nlev") == 0) {
        Vnm_print(2, "Warning: The 'nlev' keyword is now deprecated!\n");
        return MGparm_parseNLEV(thee, sock);
    } else if (Vstring_strcasecmp(tok, "etol") == 0) {
        return MGparm_parseETOL(thee, sock);
    } else if (Vstring_strcasecmp(tok, "grid") == 0) {
        return MGparm_parseGRID(thee, sock);
    } else if (Vstring_strcasecmp(tok, "glen") == 0) {
        return MGparm_parseGLEN(thee, sock);
    } else if (Vstring_strcasecmp(tok, "gcent") == 0) {
        return MGparm_parseGCENT(thee, sock);
    } else if (Vstring_strcasecmp(tok, "cglen") == 0) {
        return MGparm_parseCGLEN(thee, sock);
    } else if (Vstring_strcasecmp(tok, "fglen") == 0) {
        return MGparm_parseFGLEN(thee, sock);
    } else if (Vstring_strcasecmp(tok, "cgcent") == 0) {
        return MGparm_parseCGCENT(thee, sock);
    } else if (Vstring_strcasecmp(tok, "fgcent") == 0) {
        return MGparm_parseFGCENT(thee, sock);
    } else if (Vstring_strcasecmp(tok, "pdime") == 0) {
        return MGparm_parsePDIME(thee, sock);
    } else if (Vstring_strcasecmp(tok, "ofrac") == 0) {
        return MGparm_parseOFRAC(thee, sock);
    } else if (Vstring_strcasecmp(tok, "async") == 0) {
        return MGparm_parseASYNC(thee, sock);
    } else if (Vstring_strcasecmp(tok, "gamma") == 0) {
        return MGparm_parseGAMMA(thee, sock);
    } else if (Vstring_strcasecmp(tok, "useaqua") == 0) {
        return MGparm_parseUSEAQUA(thee, sock);
    } else {
        Vnm_print(2, "parseMG:  Unrecognized keyword (%s)!\n", tok);
        return VRC_WARNING;
    }

    return VRC_FAILURE;

}