/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016,2017, 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.
/** Selection method data for \p all selection keyword. */
gmx_ana_selmethod_t sm_all = {
"all", GROUP_VALUE, 0,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_all,
- NULL,
+ nullptr,
};
/** Selection method data for \p none selection keyword. */
gmx_ana_selmethod_t sm_none = {
"none", GROUP_VALUE, 0,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_none,
- NULL,
+ nullptr,
};
/** Selection method data for \p atomnr selection keyword. */
gmx_ana_selmethod_t sm_atomnr = {
"atomnr", INT_VALUE, 0,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_atomnr,
- NULL,
+ nullptr,
};
/** Selection method data for \p resnr selection keyword. */
gmx_ana_selmethod_t sm_resnr = {
"resnr", INT_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_resnr,
- NULL,
- {NULL, helptitle_resindex, asize(help_resindex), help_resindex}
+ nullptr,
+ {nullptr, helptitle_resindex, asize(help_resindex), help_resindex}
};
/** Selection method data for \p resindex selection keyword. */
gmx_ana_selmethod_t sm_resindex = {
"resindex", INT_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_resindex,
- NULL,
- {NULL, helptitle_resindex, asize(help_resindex), help_resindex}
+ nullptr,
+ {nullptr, helptitle_resindex, asize(help_resindex), help_resindex}
};
/** Selection method data for \p molindex selection keyword. */
gmx_ana_selmethod_t sm_molindex = {
"molindex", INT_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_molecules,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_molindex,
- NULL,
+ nullptr,
};
/** Selection method data for \p atomname selection keyword. */
gmx_ana_selmethod_t sm_atomname = {
"atomname", STR_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_atomname,
- NULL,
- {NULL, helptitle_atomname, asize(help_atomname), help_atomname}
+ nullptr,
+ {nullptr, helptitle_atomname, asize(help_atomname), help_atomname}
};
/** Selection method data for \p pdbatomname selection keyword. */
gmx_ana_selmethod_t sm_pdbatomname = {
"pdbatomname", STR_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_pdbinfo,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_pdbatomname,
- NULL,
- {NULL, helptitle_atomname, asize(help_atomname), help_atomname}
+ nullptr,
+ {nullptr, helptitle_atomname, asize(help_atomname), help_atomname}
};
/** Selection method data for \p atomtype selection keyword. */
gmx_ana_selmethod_t sm_atomtype = {
"atomtype", STR_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_atomtype,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_atomtype,
- NULL,
+ nullptr,
};
/** Selection method data for \p resname selection keyword. */
gmx_ana_selmethod_t sm_resname = {
"resname", STR_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_resname,
- NULL,
+ nullptr,
};
/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_insertcode = {
"insertcode", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_insertcode,
- NULL,
+ nullptr,
};
/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_chain = {
"chain", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_chain,
- NULL,
+ nullptr,
};
/** Selection method data for \p mass selection keyword. */
gmx_ana_selmethod_t sm_mass = {
"mass", REAL_VALUE, SMETH_REQMASS,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_mass,
- NULL,
+ nullptr,
};
/** Selection method data for \p charge selection keyword. */
gmx_ana_selmethod_t sm_charge = {
"charge", REAL_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_charge,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_charge,
- NULL,
+ nullptr,
};
/** Selection method data for \p chain selection keyword. */
gmx_ana_selmethod_t sm_altloc = {
"altloc", STR_VALUE, SMETH_REQTOP | SMETH_CHARVAL,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_pdbinfo,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_altloc,
- NULL,
+ nullptr,
};
/** Selection method data for \p occupancy selection keyword. */
gmx_ana_selmethod_t sm_occupancy = {
"occupancy", REAL_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_pdbinfo,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_occupancy,
- NULL,
+ nullptr,
};
/** Selection method data for \p betafactor selection keyword. */
gmx_ana_selmethod_t sm_betafactor = {
"betafactor", REAL_VALUE, SMETH_REQTOP,
- 0, NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
&check_pdbinfo,
- NULL,
- NULL,
- NULL,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_betafactor,
- NULL,
+ nullptr,
};
/** Selection method data for \p x selection keyword. */
gmx_ana_selmethod_t sm_x = {
"x", REAL_VALUE, SMETH_DYNAMIC,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_x,
};
/** Selection method data for \p y selection keyword. */
gmx_ana_selmethod_t sm_y = {
"y", REAL_VALUE, SMETH_DYNAMIC,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_y,
};
/** Selection method data for \p z selection keyword. */
gmx_ana_selmethod_t sm_z = {
"z", REAL_VALUE, SMETH_DYNAMIC,
- 0, NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
- NULL,
+ 0, nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
+ nullptr,
&evaluate_z,
};
{
bool bOk;
- bOk = (top != NULL && top->mols.nr > 0);
+ bOk = (top != nullptr && top->mols.nr > 0);
if (!bOk)
{
GMX_THROW(gmx::InconsistentInputError("Molecule information not available in topology"));