void read_adressparams(int *ninp_p,t_inpfile **inp_p,t_adress *adress, warninp_t wi)
{
int nadress_refs,i;
const char *tmp;
char *ptr1[MAXPTR];
int ninp;
t_inpfile *inp;
ninp = *ninp_p;
inp = *inp_p;
EETYPE("adress_type", adress->type, eAdresstype_names);
RTYPE ("adress_const_wf", adress->const_wf, 1);
RTYPE ("adress_ex_width", adress->ex_width, 0);
RTYPE ("adress_hy_width", adress->hy_width, 0);
RTYPE ("adress_ex_forcecap", adress->ex_forcecap, 0);
EETYPE("adress_interface_correction",adress->icor, eAdressICtype_names);
EETYPE("adress_site", adress->site, eAdressSITEtype_names);
STYPE ("adress_reference_coords", adress_refs, NULL);
STYPE ("adress_tf_grp_names", adress_tf_grp_names, NULL);
STYPE ("adress_cg_grp_names", adress_cg_grp_names, NULL);
EETYPE("adress_do_hybridpairs", adress->do_hybridpairs, yesno_names);
nadress_refs = str_nelem(adress_refs,MAXPTR,ptr1);
for(i=0; (i<nadress_refs); i++) /*read vector components*/
adress->refs[i]=strtod(ptr1[i],NULL);
for( ;(i<DIM); i++) /*remaining undefined components of the vector set to zero*/
adress->refs[i]=0;
*ninp_p = ninp;
*inp_p = inp;
}
void get_input(const char *membed_input, real *xy_fac, real *xy_max, real *z_fac, real *z_max,
int *it_xy, int *it_z, real *probe_rad, int *low_up_rm, int *maxwarn,
int *pieces, gmx_bool *bALLOW_ASYMMETRY)
{
warninp_t wi;
t_inpfile *inp;
int ninp;
wi = init_warning(TRUE,0);
inp = read_inpfile(membed_input, &ninp, NULL, wi);
ITYPE ("nxy", *it_xy, 1000);
ITYPE ("nz", *it_z, 0);
RTYPE ("xyinit", *xy_fac, 0.5);
RTYPE ("xyend", *xy_max, 1.0);
RTYPE ("zinit", *z_fac, 1.0);
RTYPE ("zend", *z_max, 1.0);
RTYPE ("rad", *probe_rad, 0.22);
ITYPE ("ndiff", *low_up_rm, 0);
ITYPE ("maxwarn", *maxwarn, 0);
ITYPE ("pieces", *pieces, 1);
EETYPE("asymmetry", *bALLOW_ASYMMETRY, yesno_names);
write_inpfile(membed_input,ninp,inp,FALSE,wi);
}
int ReadInput (char *fnMdp, gmx_bool *bPolar, gmx_bool *bAPolar, t_PolKey *PolKey, t_APolKey *APolKey) {
warninp_t wi;
gmx_bool bAllowWarnings=FALSE;
int maxwarning = 99;
t_inpfile *inp;
int ninp;
const char *tmp;
wi = init_warning(bAllowWarnings,maxwarning);
inp = read_inpfile(fnMdp, &ninp, wi);
char *ptr[MAXPTR];
int n;
//To check for polar solvation calculation
STYPE ("polar", polar, NULL);
n= str_nelem(polar,MAXPTR,ptr);
if ( (n>1) || ((strcmp(ptr[0],"yes")!=0) && (strcmp(ptr[0],"no")!=0)) )
gmx_fatal(FARGS, "Polar should be yes or no\n");
if(strcmp(ptr[0],"yes")==0)
*bPolar = TRUE;
//To check for APolar calculation
STYPE ("apolar", apolar, NULL);
n= str_nelem(apolar,MAXPTR,ptr);
if ( (n>1) || ((strcmp(ptr[0],"yes")!=0) && (strcmp(ptr[0],"no")!=0)) )
gmx_fatal(FARGS, "Polar should be yes or no\n");
if(strcmp(ptr[0],"yes")==0)
*bAPolar = TRUE;
if(*bPolar)
{
//Psize keywords
RTYPE ("cfac", PolKey->cfac, 2);
RTYPE ("gridspace", PolKey->gridspace, 0.5);
RTYPE ("gmemceil", PolKey->gmemceil, 400);
RTYPE ("fadd", PolKey->fadd, 20);
RTYPE ("ofrac", PolKey->ofrac, 0.1);
//Polar Keywords
EETYPE("mg-type", PolKey->mg_type, mg_words);
RTYPE ("pcharge", PolKey->pcharge, 0);
RTYPE ("ncharge", PolKey->ncharge, 0);
RTYPE ("prad", PolKey->prad, 0);
RTYPE ("nrad", PolKey->nrad, 0);
RTYPE ("pconc", PolKey->pconc, 0);
RTYPE ("nconc", PolKey->nconc, 0);
RTYPE ("pdie", PolKey->pdie, 4);
RTYPE ("sdie", PolKey->sdie, 78.4);
RTYPE ("vdie", PolKey->vdie, 1);
RTYPE ("srad", PolKey->srad, 1.4);
RTYPE ("swin", PolKey->swin, 0.30);
RTYPE ("sdens", PolKey->sdens, 10);
RTYPE ("temp", PolKey->temp, 300);
EETYPE("srfm", PolKey->srfm, srfm_words);
EETYPE("chgm", PolKey->chgm, chgm_words);
EETYPE("bcfl", PolKey->bcfl, bcfl_words);
EETYPE("PBsolver", PolKey->pbsolver, PBsolver);
}
if (*bAPolar)
{
//APolar Keywords
RTYPE ("gamma", APolKey->gamma, 0.030096);
RTYPE ("sasconst", APolKey->sasaconst, 0.0);
RTYPE ("sasrad", APolKey->sasrad, 1.4);
RTYPE ("press", APolKey->press, 0.0);
RTYPE ("savconst", APolKey->savconst, 0.0);
RTYPE ("savrad", APolKey->savrad, 1.4);
APolKey->bWCA = FALSE;
STYPE("WCA", wca, NULL);
n= str_nelem(wca,MAXPTR,ptr);
if ( (n>1) || ((strcmp(ptr[0],"yes")!=0) && (strcmp(ptr[0],"no")!=0)) )
gmx_fatal(FARGS, "Polar should be yes or no\n");
if(strcmp(ptr[0],"yes")==0)
APolKey->bWCA = TRUE;
RTYPE ("wcarad", APolKey->wcarad, 1.4);
RTYPE ("bconc", APolKey->bconc, 0.033428);
RTYPE ("dpos", APolKey->dpos, 0.05);
RTYPE ("APsdens", APolKey->sdens, 200);
STYPE ("grid", grid, NULL);
EETYPE("APsrfm", APolKey->srfm, APsrfm_words);
RTYPE ("APswin", APolKey->swin, 0.2);
RTYPE ("APtemp", APolKey->temp, 300);
n= str_nelem(grid,MAXPTR,ptr);
if ((n<3) || (n>3))
gmx_fatal(FARGS, "Number of grid point should be three\n");
APolKey->grid[0] = strtod(ptr[0],NULL);
APolKey->grid[1] = strtod(ptr[1],NULL);
APolKey->grid[2] = strtod(ptr[2],NULL);
}
return 0;
}
void get_params(char *mpin,char *mpout,t_psrec *psr)
{
static const char *bools[BOOL_NR+1] = { "no", "yes", NULL };
/* this must correspond to t_rgb *linecolors[] below */
static const char *colors[] = { "none", "black", "white", NULL };
t_inpfile *inp;
char *tmp;
int ninp=0;
if (mpin)
inp = read_inpfile(mpin,&ninp);
else
inp = NULL;
ETYPE("black&white", psr->bw, bools);
RTYPE("linewidth", psr->linewidth, 1.0);
STYPE("titlefont", psr->titfont, "Helvetica");
RTYPE("titlefontsize", psr->titfontsize, 20.0);
ETYPE("legend", psr->legend, bools);
STYPE("legendfont", psr->legfont, psr->titfont);
STYPE("legendlabel", psr->leglabel, "");
STYPE("legend2label", psr->leg2label, psr->leglabel);
RTYPE("legendfontsize", psr->legfontsize, 14.0);
RTYPE("xbox", psr->xboxsize, 0.0);
RTYPE("ybox", psr->yboxsize, 0.0);
RTYPE("matrixspacing", psr->boxspacing, 20.0);
RTYPE("xoffset", psr->xoffs, 0.0);
RTYPE("yoffset", psr->yoffs, psr->xoffs);
RTYPE("boxlinewidth", psr->boxlinewidth, psr->linewidth);
RTYPE("ticklinewidth", psr->ticklinewidth, psr->linewidth);
RTYPE("zerolinewidth", psr->zerolinewidth, psr->ticklinewidth);
ETYPE("x-lineat0value", psr->X.lineatzero, colors);
RTYPE("x-major", psr->X.major, NOTSET);
RTYPE("x-minor", psr->X.minor, NOTSET);
RTYPE("x-firstmajor", psr->X.offset, 0.0);
ETYPE("x-majorat0", psr->X.first, bools);
RTYPE("x-majorticklen", psr->X.majorticklen, 8.0);
RTYPE("x-minorticklen", psr->X.minorticklen, 4.0);
STYPE("x-label", psr->X.label, "");
RTYPE("x-fontsize", psr->X.fontsize, 16.0);
STYPE("x-font", psr->X.font, psr->titfont);
RTYPE("x-tickfontsize", psr->X.tickfontsize, 10.0);
STYPE("x-tickfont", psr->X.tickfont, psr->X.font);
ETYPE("y-lineat0value", psr->Y.lineatzero, colors);
RTYPE("y-major", psr->Y.major, psr->X.major);
RTYPE("y-minor", psr->Y.minor, psr->X.minor);
RTYPE("y-firstmajor", psr->Y.offset, psr->X.offset);
ETYPE("y-majorat0", psr->Y.first, bools);
RTYPE("y-majorticklen", psr->Y.majorticklen, psr->X.majorticklen);
RTYPE("y-minorticklen", psr->Y.minorticklen, psr->X.minorticklen);
STYPE("y-label", psr->Y.label, psr->X.label);
RTYPE("y-fontsize", psr->Y.fontsize, psr->X.fontsize);
STYPE("y-font", psr->Y.font, psr->X.font);
RTYPE("y-tickfontsize", psr->Y.tickfontsize, psr->X.tickfontsize);
STYPE("y-tickfont", psr->Y.tickfont, psr->Y.font);
if (mpout)
write_inpfile(mpout,ninp,inp,TRUE);
}
/*! \brief
* Read parameters of an AWH bias dimension.
*
* \param[in,out] ninp_p Number of read input file entries.
* \param[in,out] inp_p Input file entries.
* \param[in] prefix Prefix for dimension parameters.
* \param[in,out] dimParams AWH dimensional parameters.
* \param[in] pull_params Pull parameters.
* \param[in,out] wi Struct for bookeeping warnings.
* \param[in] bComment True if comments should be printed.
*/
static void readDimParams(int *ninp_p, t_inpfile **inp_p, const char *prefix,
AwhDimParams *dimParams, const pull_params_t *pull_params,
warninp_t wi, bool bComment)
{
char warningmsg[STRLEN];
int ninp = *ninp_p;
t_inpfile *inp = *inp_p;
if (bComment)
{
CTYPE("The provider of the reaction coordinate, currently only pull is supported");
}
char opt[STRLEN];
sprintf(opt, "%s-coord-provider", prefix);
EETYPE(opt, dimParams->eCoordProvider, eawhcoordprovider_names);
if (bComment)
{
CTYPE("The coordinate index for this dimension");
}
sprintf(opt, "%s-coord-index", prefix);
int coordIndexInput;
ITYPE(opt, coordIndexInput, 1);
if (coordIndexInput < 1)
{
gmx_fatal(FARGS, "Failed to read a valid coordinate index for %s. "
"Note that the pull coordinate indexing starts at 1.", opt);
}
/* The pull coordinate indices start at 1 in the input file, at 0 internally */
dimParams->coordIndex = coordIndexInput - 1;
/* The pull settings need to be consistent with the AWH settings */
if (!(pull_params->coord[dimParams->coordIndex].eType == epullEXTERNAL) )
{
gmx_fatal(FARGS, "AWH biasing can only be applied to pull type %s",
EPULLTYPE(epullEXTERNAL));
}
if (dimParams->coordIndex >= pull_params->ncoord)
{
gmx_fatal(FARGS, "The given AWH coordinate index (%d) is larger than the number of pull coordinates (%d)",
coordIndexInput, pull_params->ncoord);
}
if (pull_params->coord[dimParams->coordIndex].rate != 0)
{
sprintf(warningmsg, "Setting pull-coord%d-rate (%g) is incompatible with AWH biasing this coordinate", coordIndexInput, pull_params->coord[dimParams->coordIndex].rate);
warning_error(wi, warningmsg);
}
/* Grid params for each axis */
int eGeom = pull_params->coord[dimParams->coordIndex].eGeom;
if (bComment)
{
CTYPE("Start and end values for each coordinate dimension");
}
sprintf(opt, "%s-start", prefix);
RTYPE(opt, dimParams->origin, 0.);
sprintf(opt, "%s-end", prefix);
RTYPE(opt, dimParams->end, 0.);
if (gmx_within_tol(dimParams->end - dimParams->origin, 0, GMX_REAL_EPS))
{
sprintf(warningmsg, "The given interval length given by %s-start (%g) and %s-end (%g) is zero. "
"This will result in only one point along this axis in the coordinate value grid.",
prefix, dimParams->origin, prefix, dimParams->end);
warning(wi, warningmsg);
}
/* Check that the requested interval is in allowed range */
if (eGeom == epullgDIST)
{
if (dimParams->origin < 0 || dimParams->end < 0)
{
gmx_fatal(FARGS, "%s-start (%g) or %s-end (%g) set to a negative value. With pull geometry distance coordinate values are non-negative. "
"Perhaps you want to use geometry %s instead?",
prefix, dimParams->origin, prefix, dimParams->end, EPULLGEOM(epullgDIR));
}
}
else if (eGeom == epullgANGLE || eGeom == epullgANGLEAXIS)
{
if (dimParams->origin < 0 || dimParams->end > 180)
{
gmx_fatal(FARGS, "%s-start (%g) and %s-end (%g) are outside of the allowed range 0 to 180 deg for pull geometries %s and %s ",
prefix, dimParams->origin, prefix, dimParams->end, EPULLGEOM(epullgANGLE), EPULLGEOM(epullgANGLEAXIS));
}
}
else if (eGeom == epullgDIHEDRAL)
{
if (dimParams->origin < -180 || dimParams->end > 180)
{
gmx_fatal(FARGS, "%s-start (%g) and %s-end (%g) are outside of the allowed range -180 to 180 deg for pull geometry %s. ",
prefix, dimParams->origin, prefix, dimParams->end, EPULLGEOM(epullgDIHEDRAL));
}
}
if (bComment)
{
CTYPE("The force constant for this coordinate (kJ/mol/nm^2 or kJ/mol/rad^2)");
}
sprintf(opt, "%s-force-constant", prefix);
RTYPE(opt, dimParams->forceConstant, 0);
if (dimParams->forceConstant <= 0)
{
warning_error(wi, "The force AWH bias force constant should be > 0");
}
if (bComment)
{
CTYPE("Estimated diffusion constant (nm^2/ps or rad^2/ps)");
}
sprintf(opt, "%s-diffusion", prefix);
RTYPE(opt, dimParams->diffusion, 0);
if (dimParams->diffusion <= 0)
{
const double diffusion_default = 1e-5;
sprintf(warningmsg, "%s not explicitly set by user."
" You can choose to use a default value (%g nm^2/ps or rad^2/ps) but this may very well be non-optimal for your system!",
opt, diffusion_default);
warning(wi, warningmsg);
dimParams->diffusion = diffusion_default;
}
if (bComment)
{
CTYPE("Diameter that needs to be sampled around a point before it is considered covered.");
}
sprintf(opt, "%s-cover-diameter", prefix);
RTYPE(opt, dimParams->coverDiameter, 0);
if (dimParams->coverDiameter < 0)
{
gmx_fatal(FARGS, "%s (%g) cannot be negative.",
opt, dimParams->coverDiameter);
}
*ninp_p = ninp;
*inp_p = inp;
}
/*! \brief
* Read parameters of an AWH bias.
*
* \param[in,out] ninp_p Number of read input file entries.
* \param[in,out] inp_p Input file entries.
* \param[in,out] awhBiasParams AWH dimensional parameters.
* \param[in] prefix Prefix for bias parameters.
* \param[in] ir Input parameter struct.
* \param[in,out] wi Struct for bookeeping warnings.
* \param[in] bComment True if comments should be printed.
*/
static void read_bias_params(int *ninp_p, t_inpfile **inp_p, AwhBiasParams *awhBiasParams, const char *prefix,
const t_inputrec *ir, warninp_t wi, bool bComment)
{
int ninp;
t_inpfile *inp;
char opt[STRLEN], prefixdim[STRLEN];
char warningmsg[STRLEN];
/* These are assumed to be declared by the gromacs reading functions */
ninp = *ninp_p;
inp = *inp_p;
if (bComment)
{
CTYPE("Estimated initial PMF error (kJ/mol)");
}
sprintf(opt, "%s-error-init", prefix);
/* We allow using a default value here without warning (but warn the user if the diffusion constant is not set). */
RTYPE(opt, awhBiasParams->errorInitial, 10);
if (awhBiasParams->errorInitial <= 0)
{
gmx_fatal(FARGS, "%s (%d) needs to be > 0.", opt);
}
if (bComment)
{
CTYPE("Growth rate of the reference histogram determining the bias update size: exp-linear or linear");
}
sprintf(opt, "%s-growth", prefix);
EETYPE(opt, awhBiasParams->eGrowth, eawhgrowth_names);
if (bComment)
{
CTYPE("Start the simulation by equilibrating histogram towards the target distribution: no or yes");
}
sprintf(opt, "%s-equilibrate-histogram", prefix);
EETYPE(opt, awhBiasParams->equilibrateHistogram, yesno_names);
if (awhBiasParams->equilibrateHistogram && awhBiasParams->eGrowth != eawhgrowthEXP_LINEAR)
{
sprintf(warningmsg, "Option %s will only have an effect for histogram growth type '%s'.",
opt, EAWHGROWTH(eawhgrowthEXP_LINEAR));
warning(wi, warningmsg);
}
if (bComment)
{
CTYPE("Target distribution type: constant, cutoff, boltzmann or local-boltzmann");
}
sprintf(opt, "%s-target", prefix);
EETYPE(opt, awhBiasParams->eTarget, eawhtarget_names);
if ((awhBiasParams->eTarget == eawhtargetLOCALBOLTZMANN) &&
(awhBiasParams->eGrowth == eawhgrowthEXP_LINEAR))
{
sprintf(warningmsg, "Target type '%s' combined with histogram growth type '%s' is not "
"expected to give stable bias updates. You probably want to use growth type "
"'%s' instead.",
EAWHTARGET(eawhtargetLOCALBOLTZMANN), EAWHGROWTH(eawhgrowthEXP_LINEAR),
EAWHGROWTH(eawhgrowthLINEAR));
warning(wi, warningmsg);
}
if (bComment)
{
CTYPE("Boltzmann beta scaling factor for target distribution types 'boltzmann' and 'boltzmann-local'");
}
sprintf(opt, "%s-target-beta-scaling", prefix);
RTYPE(opt, awhBiasParams->targetBetaScaling, 0);
switch (awhBiasParams->eTarget)
{
case eawhtargetBOLTZMANN:
case eawhtargetLOCALBOLTZMANN:
if (awhBiasParams->targetBetaScaling < 0 || awhBiasParams->targetBetaScaling > 1)
{
gmx_fatal(FARGS, "%s = %g is not useful for target type %s.",
opt, awhBiasParams->targetBetaScaling, EAWHTARGET(awhBiasParams->eTarget));
}
break;
default:
if (awhBiasParams->targetBetaScaling != 0)
{
gmx_fatal(FARGS, "Value for %s (%g) set explicitly but will not be used for target type %s.",
opt, awhBiasParams->targetBetaScaling, EAWHTARGET(awhBiasParams->eTarget));
}
break;
}
if (bComment)
{
CTYPE("Free energy cutoff value for target distribution type 'cutoff'");
}
sprintf(opt, "%s-target-cutoff", prefix);
RTYPE(opt, awhBiasParams->targetCutoff, 0);
switch (awhBiasParams->eTarget)
{
case eawhtargetCUTOFF:
if (awhBiasParams->targetCutoff <= 0)
{
gmx_fatal(FARGS, "%s = %g is not useful for target type %s.",
opt, awhBiasParams->targetCutoff, EAWHTARGET(awhBiasParams->eTarget));
}
break;
default:
if (awhBiasParams->targetCutoff != 0)
{
gmx_fatal(FARGS, "Value for %s (%g) set explicitly but will not be used for target type %s.",
opt, awhBiasParams->targetCutoff, EAWHTARGET(awhBiasParams->eTarget));
}
break;
}
if (bComment)
{
CTYPE("Initialize PMF and target with user data: no or yes");
}
sprintf(opt, "%s-user-data", prefix);
EETYPE(opt, awhBiasParams->bUserData, yesno_names);
if (bComment)
{
CTYPE("Group index to share the bias with, 0 means not shared");
}
sprintf(opt, "%s-share-group", prefix);
ITYPE(opt, awhBiasParams->shareGroup, 0);
if (awhBiasParams->shareGroup < 0)
{
warning_error(wi, "AWH bias share-group should be >= 0");
}
if (bComment)
{
CTYPE("Dimensionality of the coordinate");
}
sprintf(opt, "%s-ndim", prefix);
ITYPE(opt, awhBiasParams->ndim, 0);
if (awhBiasParams->ndim <= 0 ||
awhBiasParams->ndim > c_biasMaxNumDim)
{
gmx_fatal(FARGS, "%s-ndim (%d) needs to be > 0 and at most %d\n", prefix, awhBiasParams->ndim, c_biasMaxNumDim);
}
if (awhBiasParams->ndim > 2)
{
warning_note(wi, "For awh-dim > 2 the estimate based on the diffusion and the initial error is currently only a rough guideline."
" You should verify its usefulness for your system before production runs!");
}
snew(awhBiasParams->dimParams, awhBiasParams->ndim);
for (int d = 0; d < awhBiasParams->ndim; d++)
{
bComment = bComment && d == 0;
sprintf(prefixdim, "%s-dim%d", prefix, d + 1);
readDimParams(&ninp, &inp, prefixdim, &awhBiasParams->dimParams[d], ir->pull, wi, bComment);
}
/* Check consistencies here that cannot be checked at read time at a lower level. */
checkInputConsistencyAwhBias(*awhBiasParams, wi);
*ninp_p = ninp;
*inp_p = inp;
}
void read_pullparams(t_pull *pull, char *infile, char *outfile)
{
t_inpfile *inp;
int ninp,i;
char *tmp; /* for the input parsing macros */
char dummy[STRLEN]; /* idem */
char grp1buf[STRLEN], grp2buf[STRLEN], grp3buf[STRLEN], grp4buf[STRLEN],
grp5buf[STRLEN],
bf1[STRLEN], bf2[STRLEN], dir[STRLEN],
refdir1[STRLEN],refdir2[STRLEN];
int bReverse; int tmpref; int tmprun;
enum {erunSTART, erunAFM, erunConstraint, erunUmbrella, erunTest, erunNR};
static char *runtypes[erunNR+1] = {
"start", "afm", "constraint", "umbrella", "test", NULL
};
enum {erefCom, erefComT0, erefDyn, erefDynT0, erefNR};
static char *reftypes[erefNR+1] = {
"com", "com_t0", "dynamic", "dynamic_t0", NULL
};
enum {ereverseTO_REF, ereverseFROM_REF, ereverseNR};
static char *reversetypes[ereverseNR+1] = {
"from_reference", "to_reference", NULL
};
enum {everboseYES, everboseNO, everboseNR};
static char *verbosetypes[erefNR+1] = {
"no", "yes", NULL
};
int nerror = 0;
/* read input parameter file */
fprintf(stderr,"Reading parameter file %s\n",infile);
inp=read_inpfile(infile,&ninp);
/* general options */
CTYPE("GENERAL");
EETYPE("verbose", pull->bVerbose, verbosetypes, &nerror, TRUE);
CTYPE("Runtype: start, afm, constraint, umbrella, test");
EETYPE("runtype", tmprun, runtypes, &nerror, TRUE);
CTYPE("Groups to be pulled");
STYPE("group_1", grp1buf, "");
STYPE("group_2", grp2buf, "");
STYPE("group_3", grp3buf, "");
STYPE("group_4", grp4buf, "");
CTYPE("The group for the reaction force.");
STYPE("reference_group", grp5buf, "");
CTYPE("Ref. type: com, com_t0, dynamic, dynamic_t0");
EETYPE("reftype", tmpref, reftypes, &nerror, TRUE);
CTYPE("Use running average for reflag steps for com calculation");
ITYPE("reflag", pull->reflag, 1);
CTYPE("Select components for constraint vector. default: z-only");
STYPE("direction", dir, "0.0 0.0 1.0");
CTYPE("Direction for start/afm: to_reference, from_reference");
EETYPE("reverse", pull->bReverse, reversetypes, &nerror, TRUE);
/* options for dynamic reference groups */
CTYPE("DYNAMIC REFERENCE GROUP OPTIONS");
CTYPE("Cylinder radius for dynamic reaction force groups (nm)");
RTYPE("r", pull->r, 0.0);
CTYPE("Switch from r to rc in case of dynamic reaction force");
RTYPE("rc", pull->rc, 0.0);
CTYPE("Update frequency for dynamic reference groups (steps)");
ITYPE("update", pull->update, 1);
/* constraint run options */
CCTYPE("CONSTRAINT RUN OPTIONS");
CTYPE("Tolerance of constraints, in nm");
RTYPE("constraint_tolerance", pull->constr_tol, 1E-6);
/* options for AFM type pulling simulations */
CCTYPE("AFM OPTIONS");
CTYPE("pull rate in nm/timestep");
RTYPE("pullrate", pull->rate, 0.0);
CTYPE("forceconstant in kJ/(mol*nm^2)");
RTYPE("forceconstant", pull->k, 0.0);
/* umbrella sampling options */
CCTYPE("UMBRELLA SAMPLING OPTIONS");
CTYPE("Width of umbrella sampling potential in kJ/(mol*nm^2)");
RTYPE("width", pull->um_width, 0.0);
/* options for making starting structures */
CCTYPE("STARTING STRUCTURE OPTIONS");
CTYPE("Start coord. for making starting struct, rel. to ref. grp.: x y z");
STYPE("r0_group1", bf1, "");
STYPE("r0_group2", bf2, "");
/* CTYPE("Constrain rotations around principle axes? Needs work");
ITYPE("rotation_x", pull->bRot[0], 0);
ITYPE("rotation_y", pull->bRot[1], 0);
ITYPE("rotation_z", pull->bRot[2], 0);
CTYPE("Rate of rotation (degrees/step)");
RTYPE("rotation_rate", pull->rot_rate, 0.0);
*/
RTYPE("tolerance", pull->tolerance, 0.05);
CTYPE("Rate of translation in all directions (nm/step)");
RTYPE("translation_rate", pull->xlt_rate, 0.0);
CTYPE("Write out structure every ndegr degrees, transstep nm");
ITYPE("ndegr", pull->rot_incr, 0);
RTYPE("transstep", pull->xlt_incr, 0.001);
write_inpfile(outfile,ninp,inp);
for (i=0; (i<ninp); i++) {
sfree(inp[i].name);
sfree(inp[i].value);
}
sfree(inp);
pull->runtype = (t_runtype)tmprun;
pull->reftype = (t_reftype)tmpref;
/* sort out the groups */
fprintf(stderr,"Groups: %s %s %s %s %s\n",
grp1buf,grp2buf,grp3buf,grp4buf,grp4buf);
if (!strcmp(grp1buf,"") || !strcmp(grp5buf,""))
fatal_error(0,"Need to specify at least group_1 and reference_group");
pull->pull.n = 1;
if (strcmp(grp2buf,""))
pull->pull.n += 1;
if (strcmp(grp3buf,""))
pull->pull.n += 1;
if (strcmp(grp4buf,""))
pull->pull.n += 1;
fprintf(stderr,"Using %d pull groups\n",pull->pull.n);
/* initialize the names of the groups */
snew(pull->pull.grps,pull->pull.n);
snew(pull->ref.grps,1);
pull->pull.grps[0] = (char *)strdup(grp1buf);
pull->pull.grps[1] = (char *)strdup(grp2buf);
pull->pull.grps[2] = (char *)strdup(grp3buf);
pull->pull.grps[3] = (char *)strdup(grp4buf);
pull->ref.grps[0] = (char *)strdup(grp5buf);
if (pull->runtype == eStart) {
snew(pull->pull.xtarget,pull->pull.n);
string2rvec(bf1,pull->pull.xtarget[0]);
if (pull->pull.n == 2)
string2rvec(bf2,pull->pull.xtarget[1]);
}
string2rvec(dir,pull->dims);
fprintf(stderr,"Using distance components %2.1f %2.1f %2.1f\n",
pull->dims[0],pull->dims[1],pull->dims[2]);
if (pull->r > 0.001)
pull->bCyl = TRUE;
else
pull->bCyl = FALSE;
}
