<a href="mdp.html">mdp</a>
<dd>run parameters, input for
<a href="../programs/gmx-grompp.html">gmx grompp</a> and
-<a href="../programs/tpbconv.html">gmx tpbconv</a>
+<a href="../programs/gmx-convert-tpr.html">gmx convert-tpr</a>
<dt><a href="m2p.html">m2p</a>
<dd>input for <a href="../programs/xpm2ps.html">gmx xpm2ps</a>
</dl>
Also non-equilibrium MD parameters can depend on the step number.
Thus for exact restarts or redoing part of a run it might be necessary to
set <tt>init-step</tt> to the step number of the restart frame.
-<tt>tpbconv</tt> does this automatically.
+<tt>gmx convert-tpr</tt> does this automatically.
</dd>
<dt><b>comm-mode:</b></dt>
<dd><dl compact>
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, 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.
"above natoms (%d).\n"
"You are probably trying to use a trajectory which does "
"not match the first %d atoms of the run input file.\n"
- "You can make a matching run input file with tpbconv.",
+ "You can make a matching run input file with gmx convert-tpr.",
at_end, at_end);
}
if (ftype == F_SETTLE)
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, 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.
int eI; /* Integration method */
gmx_int64_t nsteps; /* number of steps to be taken */
int simulation_part; /* Used in checkpointing to separate chunks */
- gmx_int64_t init_step; /* start at a stepcount >0 (used w. tpbconv) */
+ gmx_int64_t init_step; /* start at a stepcount >0 (used w. convert-tpr) */
int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
int cutoff_scheme; /* group or verlet cutoffs */
int ns_type; /* which ns method should we use? */
}
}
-int gmx_tpbconv(int argc, char *argv[])
+int gmx_convert_tpr(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] can edit run input files in four ways.[PAR]",
if (bTraj)
{
fprintf(stderr, "\n"
- "NOTE: Reading the state from trajectory is an obsolete feature of tpbconv.\n"
+ "NOTE: Reading the state from trajectory is an obsolete feature of gmx convert-tpr.\n"
" Continuation should be done by loading a checkpoint file with mdrun -cpi\n"
" This guarantees that all state variables are transferred.\n"
- " tpbconv is now only useful for increasing nsteps,\n"
+ " gmx convert-tpr is now only useful for increasing nsteps,\n"
" but even that can often be avoided by using mdrun -maxh\n"
"\n");
if (ir->epc != epcNO || EI_SD(ir->eI) || ir->eI == eiBD)
{
fprintf(stderr, "NOTE: The simulation uses pressure coupling and/or stochastic dynamics.\n"
- "tpbconv can not provide binary identical continuation.\n"
+ "gmx convert-tpr can not provide binary identical continuation.\n"
"If you want that, supply a checkpoint file to mdrun\n\n");
}
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef GMX_TOOLS_TPBCONV_H
-#define GMX_TOOLS_TPBCONV_H
+#ifndef GMX_TOOLS_CONVERT_TPR_H
+#define GMX_TOOLS_CONVERT_TPR_H
#ifdef __cplusplus
extern "C" {
}
#endif
-/*! \brief Implements gmx tpbconv
+/*! \brief Implements gmx convert-tpr
*
* \param[in] argc argc value passed to main().
* \param[in] argv argv array passed to main().
*/
-int gmx_tpbconv(int argc, char *argv[]);
+int gmx_convert_tpr(int argc, char *argv[]);
#ifdef __cplusplus
}
/* Set the relative box lengths for preserving the box shape.
* Note that this call can lead to differences in the last bit
- * with respect to using tpbconv to create a [TT].tpx[tt] file.
+ * with respect to using gmx convert-tpr to create a [TT].tpx[tt] file.
*/
set_box_rel(ir, state);
"[THISMODULE] can be used to restart simulations (preserving",
"continuity) by supplying just a checkpoint file with [TT]-t[tt].",
"However, for simply changing the number of run steps to extend",
- "a run, using [gmx-tpbconv] is more convenient than [THISMODULE].",
+ "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
"You then supply the old checkpoint file directly to [gmx-mdrun]",
"with [TT]-cpi[tt]. If you wish to change the ensemble or things",
"like output frequency, then supplying the checkpoint file to",
#include "../mdrun/mdrun_main.h"
#include "gromacs/tools/check.h"
#include "gromacs/tools/dump.h"
-#include "gromacs/tools/tpbconv.h"
+#include "gromacs/tools/convert_tpr.h"
#include "legacycmainfunctions.h"
"Make a run input file");
registerModule(manager, &gmx_pdb2gmx, "pdb2gmx",
"Convert coordinate files to topology and FF-compliant coordinate files");
- registerModule(manager, &gmx_tpbconv, "tpbconv",
+ registerModule(manager, &gmx_convert_tpr, "convert-tpr",
"Make a modifed run-input file");
registerModule(manager, &gmx_protonate, "protonate",
manager->addModuleGroup("Running a simulation");
group.addModule("grompp");
group.addModule("mdrun");
- group.addModule("tpbconv");
+ group.addModule("convert-tpr");
}
{
gmx::CommandLineModuleGroup group =
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff