Subsequent revision: Also update copyright years as necessary.
Change-Id: I04ad9fd4948ea6c8598262cdd4b1fb87e5348248
"If an input file is given it is interpreted as a series of oxygen",
"coordinates the distance between which can be scaled by the odist flag.",
"The program then adds hydrogens to the oxygens in random orientation",
- "but with proper OH distances and HOH angle. This feature allows to",
+ "but with proper OH distances and HOH angle. This feature allows one to",
"build water clusters based on oxygen coordinates only."
};
static int nx=1,ny=1,nz=1;
* Box scaling happens at the end of the MD step,
* after the DD partitioning.
* We therefore have to do DLB in the first partitioning
- * after an MD step where P-coupling occured.
+ * after an MD step where P-coupling occurred.
* We need to determine the last step in which p-coupling occurred.
* MRS -- need to validate this for vv?
*/
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
break;
default:
pr_dlist(stdout, 1, dl, 1, 0, TRUE, TRUE, TRUE, TRUE, MAXCHI);
- gmx_fatal(FARGS, "Non existant dihedral %d in file %s, line %d",
+ gmx_fatal(FARGS, "Non existent dihedral %d in file %s, line %d",
Dih, __FILE__, __LINE__);
}
return b;
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
printf("Select group to rotate:\n");
rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
- printf("Going to rotate %s containg %d atoms\n", grpname, isize);
+ printf("Going to rotate %s containing %d atoms\n", grpname, isize);
snew(index_all, atoms.nr);
for (i = 0; (i < atoms.nr); i++)
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016, 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.
{ "-flood", FALSE, etSTR, {&evSelections[2]},
"Indices of eigenvectors for flooding"},
{ "-outfrq", FALSE, etINT, {&edi_params.outfrq},
- "Freqency (in steps) of writing output in [REF].xvg[ref] file" },
+ "Frequency (in steps) of writing output in [REF].xvg[ref] file" },
{ "-slope", FALSE, etREAL, { &edi_params.slope},
"Minimal slope in acceptance radius expansion"},
{ "-linstep", FALSE, etSTR, {&evParams[0]},
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
"otherwise the masses will be deduced from the [TT]atommass.dat[tt] file in",
"[TT]GMXLIB[tt]. This is fine for proteins, but not",
"necessarily for other molecules. A default mass of 12.011 amu (carbon)",
- "is assigned to unknown atoms. You can check whether this happend by",
+ "is assigned to unknown atoms. You can check whether this happened by",
"turning on the [TT]-debug[tt] flag and inspecting the log file.[PAR]",
"With [TT]-f2[tt], the 'other structures' are taken from a second",
};
static gmx_bool bPBC = TRUE;
static gmx_bool bNORM = FALSE;
- static real binwidth = 0.2, grid = 0.05; /* bins shouldnt be smaller then smallest bond (~0.1nm) length */
+ static real binwidth = 0.2, grid = 0.05; /* bins shouldn't be smaller then smallest bond (~0.1nm) length */
static real start_q = 0.0, end_q = 2.0, q_step = 0.01;
static real mcover = -1;
static unsigned int seed = 0;
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
"consist of 3 atoms per solvent molecule.",
"Only solvent molecules between [TT]-rmin[tt] and [TT]-rmax[tt] are",
"considered for [TT]-o[tt] and [TT]-no[tt] each frame.[PAR]",
- "[TT]-o[tt]: distribtion of [MATH][COS][GRK]theta[grk][SUB]1[sub][cos][math] for rmin<=r<=rmax.[PAR]",
+ "[TT]-o[tt]: distribution of [MATH][COS][GRK]theta[grk][SUB]1[sub][cos][math] for rmin<=r<=rmax.[PAR]",
"[TT]-no[tt]: distribution of [MATH][COS][GRK]theta[grk][SUB]2[sub][cos][math] for rmin<=r<=rmax.[PAR]",
"[TT]-ro[tt]: [MATH][CHEVRON][COS][GRK]theta[grk][SUB]1[sub][cos][chevron][math] and [MATH][CHEVRON]3[COS]^2[GRK]theta[grk][SUB]2[sub][cos]-1[chevron][math] as a function of the",
"distance.[PAR]",
static real rmin = 0.0, rmax = 0.5, binwidth = 0.02, rbinw = 0.02;
t_pargs pa[] = {
{ "-com", FALSE, etBOOL, {&bCom},
- "Use the center of mass as the reference postion" },
+ "Use the center of mass as the reference position" },
{ "-v23", FALSE, etBOOL, {&bVec23},
"Use the vector between atoms 2 and 3" },
{ "-rmin", FALSE, etREAL, {&rmin}, "Minimum distance (nm)" },
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
static real rmin = 0.0, rmax = 0.32, refdip = 0, bw = 0.01;
t_pargs pa[] = {
{ "-com", FALSE, etBOOL, {&bCom},
- "Use the center of mass as the reference postion" },
+ "Use the center of mass as the reference position" },
{ "-refat", FALSE, etINT, {&srefat},
"The reference atom of the solvent molecule" },
{ "-rmin", FALSE, etREAL, {&rmin}, "Maximum distance (nm)" },
}
iFound = eFoundDDStr;
}
- /* Catch a few errors that might have occured: */
+ /* Catch a few errors that might have occurred: */
else if (str_starts(line, "There is no domain decomposition for"))
{
fclose(fp);
{
if (fgets(line, STRLEN, fp) != NULL)
{
- fprintf(stderr, "\nWARNING: An error occured during this benchmark:\n"
+ fprintf(stderr, "\nWARNING: An error occurred during this benchmark:\n"
"%s\n", line);
}
fclose(fp);
"Number of PP ranks has a prime factor that is too large.",
"The number of PP ranks did not suit the number of GPUs.",
"Some GPUs were not detected or are incompatible.",
- "An error occured."
+ "An error occurred."
};
char str_PME_f_load[13];
{
if (gUsed >= window->nPull)
{
- gmx_fatal(FARGS, "gUsed too large (%d, nPull=%d). This error should have been catched before.\n",
+ gmx_fatal(FARGS, "gUsed too large (%d, nPull=%d). This error should have been caught before.\n",
gUsed, window->nPull);
}
{ "-ac-trestart", FALSE, etREAL, {&opt.acTrestart},
"When computing autocorrelation functions, restart computing every .. (ps)"},
{ "-acred", FALSE, etBOOL, {&opt.bAllowReduceIact},
- "HIDDENWhen smoothing the ACTs, allow to reduce ACTs. Otherwise, only increase ACTs "
+ "HIDDENWhen smoothing the ACTs, allows one to reduce ACTs. Otherwise, only increase ACTs "
"during smoothing"},
{ "-nBootstrap", FALSE, etINT, {&opt.nBootStrap},
"nr of bootstraps to estimate statistical uncertainty (e.g., 200)" },
real smallest_bin = 0.1;
if (binwidth < smallest_bin)
{
- gmx_fatal(FARGS, "Binwidth shouldnt be smaller then smallest bond length (H-H bond ~0.1nm) in a box");
+ gmx_fatal(FARGS, "Binwidth shouldn't be smaller then smallest bond length (H-H bond ~0.1nm) in a box");
}
}
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
* when we constrain both CG-HH and OH-HH distances. Instead of requiring
* the use of lincs_order=8 we introduce a dummy mass three times further
* away from OH than HH. The mass is accordingly a third, with the remaining
- * 2/3 moved to OH. This shouldnt cause any problems since the forces will
+ * 2/3 moved to OH. This shouldn't cause any problems since the forces will
* apply to the HH constructed atom and not directly on the virtual mass.
*/
(int)fep->sc_r_power);
CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
- sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
+ sprintf(err_buf, "Can't use positive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
- sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
+ sprintf(err_buf, "Can't use positive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
sprintf(err_buf, "Can only use expanded ensemble with md-vv (for now)");
{
sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
- sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
+ sprintf(err_buf, "all tau_t must be positive using Andersen temperature control, tau_t[%d]=%10.6f",
i, ir->opts.tau_t[i]);
CHECK(ir->opts.tau_t[i] < 0);
}
/*! \brief Multiply two large ints
*
- * \return False iff overflow occured
+ * \return False iff overflow occurred
*/
gmx_bool
check_int_multiply_for_overflow(gmx_int64_t a,
/* This bWarn var can be updated by multiple threads
* at the same time. But as we only need to detect
- * if a warning occured or not, this is not an issue.
+ * if a warning occurred or not, this is not an issue.
*/
bWarn = FALSE;
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016, 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.
{{
if (ic->ljpme_comb_rule == eljpmeLB)
{{
- gmx_incons("The nbnxn SIMD kernels don't suport LJ-PME with LB");
+ gmx_incons("The nbnxn SIMD kernels don't support LJ-PME with LB");
}}
vdwkt = vdwktLJEWALDCOMBGEOM;
}}
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
gmx_noreturn static void g_error(int line, const char *file)
{
- gmx_fatal(FARGS, "Tring to print non existant graph (file %s, line %d)",
+ gmx_fatal(FARGS, "Trying to print nonexistent graph (file %s, line %d)",
file, line);
}
#define GCHECK(g) if (g == NULL) g_error(__LINE__, __FILE__)
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, 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.
{
const char *const desc[] = {
"[THISMODULE] calculates radial distribution functions from one",
- "refernce set of position (set with [TT]-ref[tt]) to one or more",
+ "reference set of position (set with [TT]-ref[tt]) to one or more",
"sets of positions (set with [TT]-sel[tt]). To compute the RDF with",
"respect to the closest position in a set in [TT]-ref[tt] instead, use",
"[TT]-surf[tt]: if set, then [TT]-ref[tt] is partitioned into sets",
{
if ((c[i].aa == -1) || (c[i].ab == -1))
{
- fprintf(stderr, "Warning dot %d has no conections\n", i+1);
+ fprintf(stderr, "Warning dot %d has no connections\n", i+1);
}
fprintf(fp, "CONECT%5d%5d%5d\n", i+1, c[i].aa+1, c[i].ab+1);
}
"the [TT]mdrun[tt] process that is the parent of the others.",
"[PAR]",
"Interactive molecular dynamics (IMD) can be activated by using at least one",
- "of the three IMD switches: The [TT]-imdterm[tt] switch allows to terminate the",
- "simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
+ "of the three IMD switches: The [TT]-imdterm[tt] switch allows one to terminate",
+ "the simulation from the molecular viewer (e.g. VMD). With [TT]-imdwait[tt],",
"[TT]mdrun[tt] pauses whenever no IMD client is connected. Pulling from the",
"IMD remote can be turned on by [TT]-imdpull[tt].",
"The port [TT]mdrun[tt] listens to can be altered by [TT]-imdport[tt].The",