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Better description of rotation options
author
Carsten Kutzner
<ckutzne@gwdg.de>
Thu, 18 Nov 2010 09:09:08 +0000
(10:09 +0100)
committer
Carsten Kutzner
<ckutzne@gwdg.de>
Thu, 18 Nov 2010 09:09:08 +0000
(10:09 +0100)
src/kernel/readrot.c
patch
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diff --git
a/src/kernel/readrot.c
b/src/kernel/readrot.c
index dfde11268839e46370471877c76d8442192bb3b1..ff1c097cb40011dc149e94defa49411f632813f3 100644
(file)
--- a/
src/kernel/readrot.c
+++ b/
src/kernel/readrot.c
@@
-120,7
+120,7
@@
extern char **read_rotparams(int *ninp_p,t_inpfile **inp_p,t_rot *rot,
for(m=0; m<DIM; m++)
rotg->vec[m] = vec[m];
for(m=0; m<DIM; m++)
rotg->vec[m] = vec[m];
- CTYPE("Pivot point for
iso, pm, rm, rm2 potential
[nm]");
+ CTYPE("Pivot point for
the potentials iso, pm, rm, and rm2
[nm]");
sprintf(buf,"rot_pivot%d",g);
STYPE(buf, s_vec, "0.0 0.0 0.0");
clear_dvec(vec);
sprintf(buf,"rot_pivot%d",g);
STYPE(buf, s_vec, "0.0 0.0 0.0");
clear_dvec(vec);
@@
-141,7
+141,7
@@
extern char **read_rotparams(int *ninp_p,t_inpfile **inp_p,t_rot *rot,
warning_note(wi, warn_buf);
}
warning_note(wi, warn_buf);
}
- CTYPE("Slab distance for flexible
rotation [nm] (flexible axis only)
");
+ CTYPE("Slab distance for flexible
axis rotation [nm]
");
sprintf(buf,"rot_slab_dist%d",g);
RTYPE(buf, rotg->slab_dist, 1.5);
if (rotg->slab_dist <= 0.0)
sprintf(buf,"rot_slab_dist%d",g);
RTYPE(buf, rotg->slab_dist, 1.5);
if (rotg->slab_dist <= 0.0)
@@
-150,7
+150,7
@@
extern char **read_rotparams(int *ninp_p,t_inpfile **inp_p,t_rot *rot,
warning_error(wi, warn_buf);
}
warning_error(wi, warn_buf);
}
- CTYPE("Minimum value of Gaussian f
or the force to be evaluated (for flex and flex2
potentials)");
+ CTYPE("Minimum value of Gaussian f
unction for the force to be evaluated (for flex*
potentials)");
sprintf(buf,"rot_min_gauss%d",g);
RTYPE(buf, rotg->min_gaussian, 1e-3);
if (rotg->min_gaussian <= 0.0)
sprintf(buf,"rot_min_gauss%d",g);
RTYPE(buf, rotg->min_gaussian, 1e-3);
if (rotg->min_gaussian <= 0.0)
@@
-159,7
+159,7
@@
extern char **read_rotparams(int *ninp_p,t_inpfile **inp_p,t_rot *rot,
warning_error(wi, warn_buf);
}
warning_error(wi, warn_buf);
}
- CTYPE("Value of additive constant epsilon' [nm^2] for rm2
and flex2
potentials");
+ CTYPE("Value of additive constant epsilon' [nm^2] for rm2
* and flex2*
potentials");
sprintf(buf, "rot_eps%d",g);
RTYPE(buf, rotg->eps, 1e-4);
if ( (rotg->eps <= 0.0) && (rotg->eType==erotgRM2 || rotg->eType==erotgFLEX2) )
sprintf(buf, "rot_eps%d",g);
RTYPE(buf, rotg->eps, 1e-4);
if ( (rotg->eps <= 0.0) && (rotg->eType==erotgRM2 || rotg->eType==erotgFLEX2) )
@@
-168,7
+168,7
@@
extern char **read_rotparams(int *ninp_p,t_inpfile **inp_p,t_rot *rot,
warning_error(wi, warn_buf);
}
warning_error(wi, warn_buf);
}
- CTYPE("Fitting method to determine a
ctual angle of rotation group (rmsd or norm) (flex and flex2 pot.
)");
+ CTYPE("Fitting method to determine a
ngle of rotation group (rmsd or norm) (flex* potentials
)");
sprintf(buf,"rot_fit_method%d",g);
ETYPE(buf, rotg->eFittype, erotg_fitnames);
}
sprintf(buf,"rot_fit_method%d",g);
ETYPE(buf, rotg->eFittype, erotg_fitnames);
}