* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, 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.
{
for (int i = 0; (i < atoms->nres); i++)
{
- BondedInteractionList* impropers = &globalPatches[i].rb[ebtsIDIHS];
+ BondedInteractionList* impropers = &globalPatches[i].rb[BondedTypes::ImproperDihedrals];
for (const auto& bondeds : impropers->b)
{
bool bStop = false;
int r = atoms->atom[a].resind;
if (a == atoms->nr - 1 || atoms->atom[a + 1].resind != r)
{
- BondedInteractionList* hbexcl = &globalPatches[r].rb[ebtsEXCLS];
+ BondedInteractionList* hbexcl = &globalPatches[r].rb[BondedTypes::Exclusions];
for (const auto& bondeds : hbexcl->b)
{
/* mark all entries as not matched yet */
for (int i = 0; i < atoms->nres; i++)
{
- for (int j = 0; j < ebtsNR; j++)
+ for (auto bondedsList : globalPatches[i].rb)
{
- for (auto& bondeds : globalPatches[i].rb[j].b)
+ for (auto& bondeds : bondedsList.b)
{
bondeds.match = false;
}
{
res += maxres - minres;
get_atomnames_min(3, anm, res, atoms, atomNumbers);
- BondedInteractionList* hbang = &globalPatches[res].rb[ebtsANGLES];
+ BondedInteractionList* hbang = &globalPatches[res].rb[BondedTypes::Angles];
for (auto& bondeds : hbang->b)
{
if (anm[1] == bondeds.aj())
{
res += maxres - minres;
get_atomnames_min(4, anm, res, atoms, atomNumbers);
- BondedInteractionList* hbdih = &globalPatches[res].rb[ebtsPDIHS];
+ BondedInteractionList* hbdih =
+ &globalPatches[res].rb[BondedTypes::ProperDihedrals];
for (auto& bondeds : hbdih->b)
{
bool bFound = false;
for (int i = 0; i < atoms->nres; i++)
{
/* Add remaining angles from hackblock */
- BondedInteractionList* hbang = &globalPatches[i].rb[ebtsANGLES];
+ BondedInteractionList* hbang = &globalPatches[i].rb[BondedTypes::Angles];
for (auto& bondeds : hbang->b)
{
if (bondeds.match)
}
/* Add remaining dihedrals from hackblock */
- BondedInteractionList* hbdih = &globalPatches[i].rb[ebtsPDIHS];
+ BondedInteractionList* hbdih = &globalPatches[i].rb[BondedTypes::ProperDihedrals];
for (auto& bondeds : hbdih->b)
{
if (bondeds.match)
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2011,2014,2015,2017,2018 by the GROMACS development team.
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, 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.
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringcompare.h"
-/* these MUST correspond to the enum in hackblock.h */
-const char* btsNames[ebtsNR] = { "bonds", "angles", "dihedrals", "impropers", "exclusions", "cmap" };
-const int btsNiatoms[ebtsNR] = { 2, 3, 4, 4, 2, 5 };
+const char* enumValueToString(BondedTypes enumValue)
+{
+ /* these MUST correspond to the enum in hackblock.h */
+ constexpr gmx::EnumerationArray<BondedTypes, const char*> bondedTypeNames = {
+ "bonds", "angles", "dihedrals", "impropers", "exclusions", "cmap"
+ };
+ return bondedTypeNames[enumValue];
+}
+
+int enumValueToNumIAtoms(BondedTypes enumValue)
+{
+ constexpr gmx::EnumerationArray<BondedTypes, int> bondedTypeIAtoms = { 2, 3, 4, 4, 2, 5 };
+ return bondedTypeIAtoms[enumValue];
+}
MoleculePatchType MoleculePatch::type() const
{
{
globalPatches->name.clear();
globalPatches->hack.clear();
- for (int i = 0; i < ebtsNR; i++)
+ for (auto bondedsList : globalPatches->rb)
{
- globalPatches->rb[i].b.clear();
+ bondedsList.b.clear();
}
}
bool bPlus)
{
bool bBondsRemoved = false;
- for (int i = 0; i < ebtsNR; i++)
+ for (auto i : gmx::EnumerationWrapper<BondedTypes>{})
{
- if (!s[i].b.empty())
+ int value = static_cast<int>(i);
+ if (!s[value].b.empty())
{
/* Record how many bonds we have in the destination when we start.
*
* it is a hackblock entry meant to override the main rtp, and then
* we don't add the main rtp one.
*/
- int nbHackblockStart = d[i].b.size();
+ int nbHackblockStart = d[value].b.size();
- for (const auto& b : s[i].b)
+ for (const auto& b : s[value].b)
{
/* Check if this bonded string already exists before adding.
* We are merging from the main RTP to the hackblocks, so this
* will mean the hackblocks overwrite the man RTP, as intended.
*/
- int index = rbonded_find_atoms_in_list(b, d[i].b, btsNiatoms[i]);
+ int index = rbonded_find_atoms_in_list(b, d[value].b, enumValueToNumIAtoms(i));
/* - If we did not find this interaction at all, the index will be -1,
* and then we should definitely add it to the merged hackblock and rtp.
*
{
if (!(bMin && contains_char(b, '-')) && !(bPlus && contains_char(b, '+')))
{
- d[i].b.push_back(b);
+ d[value].b.push_back(b);
}
- else if (i == ebtsBONDS)
+ else if (i == BondedTypes::Bonds)
{
bBondsRemoved = true;
}
{
d->cgnr.push_back(c);
}
- for (int i = 0; i < ebtsNR; i++)
+ for (auto i : gmx::EnumerationWrapper<BondedTypes>{})
{
d->rb[i].type = s.rb[i].type;
d->rb[i].b.clear();
*d = s;
d->name = s.name;
d->hack.clear();
- for (int i = 0; i < ebtsNR; i++)
+ for (auto bondedList : d->rb)
{
- d->rb[i].b.clear();
+ bondedList.b.clear();
}
mergeAtomAndBondModifications(s, d);
}
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2018,2019,2020,2021, 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.
#include "gromacs/gmxpreprocess/notset.h"
#include "gromacs/topology/ifunc.h"
+#include "gromacs/utility/enumerationhelpers.h"
struct t_atom;
struct t_symtab;
/*! \brief
* Used for reading .rtp/.tdb
- * ebtsBONDS must be the first, new types can be added to the end
+ * BondedTypes::Bonds must be the first, new types can be added to the end
* these *MUST* correspond to the arrays in hackblock.cpp
*/
-enum
+enum class BondedTypes : int
{
- ebtsBONDS,
- ebtsANGLES,
- ebtsPDIHS,
- ebtsIDIHS,
- ebtsEXCLS,
- ebtsCMAP,
- ebtsNR
+ Bonds,
+ Angles,
+ ProperDihedrals,
+ ImproperDihedrals,
+ Exclusions,
+ Cmap,
+ Count
};
//! Names for interaction type entries
-extern const char* btsNames[ebtsNR];
+const char* enumValueToString(BondedTypes enumValue);
//! Numbers for atoms in the interactions.
-extern const int btsNiatoms[ebtsNR];
+int enumValueToNumIAtoms(BondedTypes enumValue);
/* if changing any of these structs, make sure that all of the
free/clear/copy/merge_t_* functions stay updated */
//! Delete dihedrals also defined by impropers.
bool bRemoveDihedralIfWithImproper = false;
//! List of bonded interactions to potentially add.
- std::array<BondedInteractionList, ebtsNR> rb;
+ gmx::EnumerationArray<BondedTypes, BondedInteractionList> rb;
//! Get number of atoms in residue.
int natom() const { return atom.size(); }
};
//! List of changes to atoms.
std::vector<MoleculePatch> hack;
//! List of bonded interactions to potentially add.
- std::array<BondedInteractionList, ebtsNR> rb;
+ gmx::EnumerationArray<BondedTypes, BondedInteractionList> rb;
//! Number of atoms to modify
int nhack() const { return hack.size(); }
};
auto res = getDatabaseEntry(newName, rtpFFDB);
const char *name_ai, *name_aj;
- for (const auto& patch : res->rb[ebtsBONDS].b)
+ for (const auto& patch : res->rb[BondedTypes::Bonds].b)
{ /* Search backward bond for n/5' terminus */
name_ai = patch.ai().c_str();
name_aj = patch.aj().c_str();
newName = rtpname;
}
res = getDatabaseEntry(newName, rtpFFDB);
- for (const auto& patch : res->rb[ebtsBONDS].b)
+ for (const auto& patch : res->rb[BondedTypes::Bonds].b)
{
/* Seach forward bond for c/3' terminus */
name_ai = patch.ai().c_str();
const char* molname,
t_atoms* at,
bool bRTPresname,
- int bts[],
+ gmx::ArrayRef<const int> bts,
gmx::ArrayRef<const InteractionsOfType> plist,
t_excls excls[],
PreprocessingAtomTypes* atype,
fprintf(out, "%-15s %5d\n\n", molname ? molname : "Protein", nrexcl);
print_atoms(out, atype, at, cgnr, bRTPresname);
- print_bondeds(out, at->nr, Directive::d_bonds, F_BONDS, bts[ebtsBONDS], plist);
+ print_bondeds(
+ out, at->nr, Directive::d_bonds, F_BONDS, bts[static_cast<int>(BondedTypes::Bonds)], plist);
print_bondeds(out, at->nr, Directive::d_constraints, F_CONSTR, 0, plist);
print_bondeds(out, at->nr, Directive::d_constraints, F_CONSTRNC, 0, plist);
print_bondeds(out, at->nr, Directive::d_pairs, F_LJ14, 0, plist);
print_excl(out, at->nr, excls);
- print_bondeds(out, at->nr, Directive::d_angles, F_ANGLES, bts[ebtsANGLES], plist);
- print_bondeds(out, at->nr, Directive::d_dihedrals, F_PDIHS, bts[ebtsPDIHS], plist);
- print_bondeds(out, at->nr, Directive::d_dihedrals, F_IDIHS, bts[ebtsIDIHS], plist);
- print_bondeds(out, at->nr, Directive::d_cmap, F_CMAP, bts[ebtsCMAP], plist);
+ print_bondeds(
+ out, at->nr, Directive::d_angles, F_ANGLES, bts[static_cast<int>(BondedTypes::Angles)], plist);
+ print_bondeds(out,
+ at->nr,
+ Directive::d_dihedrals,
+ F_PDIHS,
+ bts[static_cast<int>(BondedTypes::ProperDihedrals)],
+ plist);
+ print_bondeds(out,
+ at->nr,
+ Directive::d_dihedrals,
+ F_IDIHS,
+ bts[static_cast<int>(BondedTypes::ImproperDihedrals)],
+ plist);
+ print_bondeds(out, at->nr, Directive::d_cmap, F_CMAP, bts[static_cast<int>(BondedTypes::Cmap)], plist);
print_bondeds(out, at->nr, Directive::d_polarization, F_POLARIZATION, 0, plist);
print_bondeds(out, at->nr, Directive::d_thole_polarization, F_THOLE_POL, 0, plist);
print_bondeds(out, at->nr, Directive::d_vsites2, F_VSITE2, 0, plist);
for (int resind = 0; (resind < atoms->nres) && (i < atoms->nr); resind++)
{
/* add bonds from list of bonded interactions */
- for (const auto& patch : globalPatches[resind].rb[ebtsBONDS].b)
+ for (const auto& patch : globalPatches[resind].rb[BondedTypes::Bonds].b)
{
/* Unfortunately we can not issue errors or warnings
* for missing atoms in bonds, as the hydrogens and terminal atoms
static_cast<int>(r0.bRemoveDihedralIfWithImproper),
static_cast<int>(r1.bRemoveDihedralIfWithImproper));
- for (int i = 0; i < ebtsNR; i++)
+ for (auto i : gmx::EnumerationWrapper<BondedTypes>{})
{
- check_restp_type(btsNames[i], r0.rb[i].type, r1.rb[i].type);
+ check_restp_type(enumValueToString(i), r0.rb[i].type, r1.rb[i].type);
}
}
for (residx = 0; residx < nres; residx++)
{
/* Add CMAP terms from the list of CMAP interactions */
- for (const auto& b : usedPpResidues[residx].rb[ebtsCMAP].b)
+ for (const auto& b : usedPpResidues[residx].rb[BondedTypes::Cmap].b)
{
bool bAddCMAP = true;
/* Loop over atoms in a candidate CMAP interaction and
gmx::ArrayRef<const int> cyclicBondsIndex,
const gmx::MDLogger& logger)
{
- std::array<InteractionsOfType, F_NRE> plist;
- t_excls* excls;
- int* cgnr;
- int* vsite_type;
- int i, nmissat;
- int bts[ebtsNR];
+ std::array<InteractionsOfType, F_NRE> plist;
+ t_excls* excls;
+ int* cgnr;
+ int* vsite_type;
+ int i, nmissat;
+ gmx::EnumerationArray<BondedTypes, int> bts;
ResidueType rt;
/* We can copy the bonded types from the first restp,
* since the types have to be identical for all residues in one molecule.
*/
- for (i = 0; i < ebtsNR; i++)
+ for (auto i : gmx::EnumerationWrapper<BondedTypes>{})
{
bts[i] = usedPpResidues[0].rb[i].type;
}
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2018,2019,2020,2021, 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* molname,
t_atoms* at,
bool bRTPresname,
- int bts[],
+ gmx::ArrayRef<const int> bts,
gmx::ArrayRef<const InteractionsOfType> plist,
t_excls excls[],
PreprocessingAtomTypes* atype,
#include <cstring>
#include <algorithm>
+#include <optional>
#include <string>
#include <vector>
#include "gromacs/utility/logger.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/strdb.h"
+#include "gromacs/utility/stringtoenumvalueconverter.h"
#include "hackblock.h"
return TRUE;
}
-static bool read_bondeds(int bt, FILE* in, char* line, PreprocessResidue* rtpDBEntry)
+static bool read_bondeds(BondedTypes bt, FILE* in, char* line, PreprocessResidue* rtpDBEntry)
{
char str[STRLEN];
int ni;
rtpDBEntry->rb[bt].b.emplace_back();
BondedInteraction* newBond = &rtpDBEntry->rb[bt].b.back();
- for (int j = 0; j < btsNiatoms[bt]; j++)
+ for (int j = 0; j < enumValueToNumIAtoms(bt); j++)
{
if (sscanf(line + n, "%s%n", str, &ni) == 1)
{
return TRUE;
}
-static void print_resbondeds(FILE* out, int bt, const PreprocessResidue& rtpDBEntry)
+static void print_resbondeds(FILE* out, BondedTypes bt, const PreprocessResidue& rtpDBEntry)
{
if (!rtpDBEntry.rb[bt].b.empty())
{
- fprintf(out, " [ %s ]\n", btsNames[bt]);
+ fprintf(out, " [ %s ]\n", enumValueToString(bt));
for (const auto& b : rtpDBEntry.rb[bt].b)
{
- for (int j = 0; j < btsNiatoms[bt]; j++)
+ for (int j = 0; j < enumValueToNumIAtoms(bt); j++)
{
fprintf(out, "%6s ", b.a[j].c_str());
}
}
}
-static int get_bt(char* header)
+static std::optional<BondedTypes> get_bt(char* header)
{
- int i;
-
- for (i = 0; i < ebtsNR; i++)
- {
- if (gmx_strcasecmp(btsNames[i], header) == 0)
- {
- return i;
- }
- }
- return NOTSET;
+ gmx::StringToEnumValueConverter<BondedTypes, enumValueToString> converter;
+ return converter.valueFrom(header);
}
-/* print all the ebtsNR type numbers */
+/* print all the BondedTypes type numbers */
static void print_resall_header(FILE* out, gmx::ArrayRef<const PreprocessResidue> rtpDBEntry)
{
fprintf(out, "[ bondedtypes ]\n");
if (r.natom() > 0)
{
print_resatoms(out, atype, r);
- for (int bt = 0; bt < ebtsNR; bt++)
+ for (auto bt : gmx::EnumerationWrapper<BondedTypes>{})
{
print_resbondeds(out, bt, r);
}
{
FILE* in;
char filebase[STRLEN], line[STRLEN], header[STRLEN];
- int bt, nparam;
+ int nparam;
int dum1, dum2, dum3;
bool bNextResidue, bError;
/* these bonded parameters will overwritten be when *
* there is a [ bondedtypes ] entry in the .rtp file */
- header_settings.rb[ebtsBONDS].type = 1; /* normal bonds */
- header_settings.rb[ebtsANGLES].type = 1; /* normal angles */
- header_settings.rb[ebtsPDIHS].type = 1; /* normal dihedrals */
- header_settings.rb[ebtsIDIHS].type = 2; /* normal impropers */
- header_settings.rb[ebtsEXCLS].type = 1; /* normal exclusions */
- header_settings.rb[ebtsCMAP].type = 1; /* normal cmap torsions */
+ header_settings.rb[BondedTypes::Bonds].type = 1; /* normal bonds */
+ header_settings.rb[BondedTypes::Angles].type = 1; /* normal angles */
+ header_settings.rb[BondedTypes::ProperDihedrals].type = 1; /* normal dihedrals */
+ header_settings.rb[BondedTypes::ImproperDihedrals].type = 2; /* normal impropers */
+ header_settings.rb[BondedTypes::Exclusions].type = 1; /* normal exclusions */
+ header_settings.rb[BondedTypes::Cmap].type = 1; /* normal cmap torsions */
header_settings.bKeepAllGeneratedDihedrals = FALSE;
header_settings.nrexcl = 3;
get_a_line(in, line, STRLEN);
if ((nparam = sscanf(line,
"%d %d %d %d %d %d %d %d",
- &header_settings.rb[ebtsBONDS].type,
- &header_settings.rb[ebtsANGLES].type,
- &header_settings.rb[ebtsPDIHS].type,
- &header_settings.rb[ebtsIDIHS].type,
+ &header_settings.rb[BondedTypes::Bonds].type,
+ &header_settings.rb[BondedTypes::Angles].type,
+ &header_settings.rb[BondedTypes::ProperDihedrals].type,
+ &header_settings.rb[BondedTypes::ImproperDihedrals].type,
&dum1,
&header_settings.nrexcl,
&dum2,
}
else
{
- bt = get_bt(header);
- if (bt != NOTSET)
+ auto bt = get_bt(header);
+ if (bt.has_value())
{
/* header is an bonded directive */
- bError = !read_bondeds(bt, in, line, res);
+ bError = !read_bondeds(*bt, in, line, res);
}
else if (gmx::equalCaseInsensitive("atoms", header, 5))
{
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
+#include "gromacs/utility/enumerationhelpers.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/strdb.h"
+#include "gromacs/utility/stringtoenumvalueconverter.h"
#include "hackblock.h"
#include "resall.h"
-/* use bonded types definitions in hackblock.h */
-#define ekwRepl (ebtsNR + 1)
-#define ekwAdd (ebtsNR + 2)
-#define ekwDel (ebtsNR + 3)
-#define ekwNR 3
-static const char* kw_names[ekwNR] = { "replace", "add", "delete" };
-
-static int find_kw(char* keyw)
+enum class ReplaceType : int
{
- int i;
+ Repl,
+ Add,
+ Del,
+ Count
+};
- for (i = 0; i < ebtsNR; i++)
- {
- if (gmx_strcasecmp(btsNames[i], keyw) == 0)
- {
- return i;
- }
- }
- for (i = 0; i < ekwNR; i++)
- {
- if (gmx_strcasecmp(kw_names[i], keyw) == 0)
- {
- return ebtsNR + 1 + i;
- }
- }
+static const char* enumValueToString(ReplaceType enumValue)
+{
+ constexpr gmx::EnumerationArray<ReplaceType, const char*> replaceTypeNames = { "replace",
+ "add",
+ "delete" };
+ return replaceTypeNames[enumValue];
+}
- return NOTSET;
+template<typename EnumType>
+static std::optional<EnumType> findTypeFromKeyword(char* keyw)
+{
+ gmx::StringToEnumValueConverter<EnumType, enumValueToString, gmx::StringCompareType::CaseInsensitive, gmx::StripStrings::Yes> converter;
+ return converter.valueFrom(keyw);
}
#define FATAL() gmx_fatal(FARGS, "Reading Termini Database: not enough items on line\n%s", line)
return mod.type() == MoleculePatchType::Replace;
}))
{
- fprintf(out, "[ %s ]\n", kw_names[ekwRepl - ebtsNR - 1]);
+ fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Repl));
for (const auto& hack : modification.hack)
{
if (hack.type() == MoleculePatchType::Replace)
return mod.type() == MoleculePatchType::Add;
}))
{
- fprintf(out, "[ %s ]\n", kw_names[ekwAdd - ebtsNR - 1]);
+ fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Add));
for (const auto& hack : modification.hack)
{
if (hack.type() == MoleculePatchType::Add)
return mod.type() == MoleculePatchType::Delete;
}))
{
- fprintf(out, "[ %s ]\n", kw_names[ekwDel - ebtsNR - 1]);
+ fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Del));
for (const auto& hack : modification.hack)
{
if (hack.type() == MoleculePatchType::Delete)
}
}
}
- for (int bt = 0; bt < ebtsNR; bt++)
+ for (auto bt : gmx::EnumerationWrapper<BondedTypes>{})
{
if (!modification.rb[bt].b.empty())
{
- fprintf(out, "[ %s ]\n", btsNames[bt]);
+ fprintf(out, "[ %s ]\n", enumValueToString(bt));
for (const auto& b : modification.rb[bt].b)
{
- for (int k = 0; k < btsNiatoms[bt]; k++)
+ for (int k = 0; k < enumValueToNumIAtoms(bt); k++)
{
fprintf(out, "%s%s", k ? "\t" : "", b.a[k].c_str());
}
FILE* in = fflib_open(fn);
- int kwnr = NOTSET;
+ std::optional<BondedTypes> btkw;
+ std::optional<ReplaceType> rtkw;
get_a_line(in, line, STRLEN);
MoleculePatchDatabase* block = nullptr;
while (!feof(in))
if (get_header(line, header))
{
/* this is a new block, or a new keyword */
- kwnr = find_kw(header);
+ btkw = findTypeFromKeyword<BondedTypes>(header);
+ rtkw = findTypeFromKeyword<ReplaceType>(header);
- if (kwnr == NOTSET)
+ if (!btkw.has_value() && !rtkw.has_value())
{
tbptr->emplace_back(MoleculePatchDatabase());
block = &tbptr->back();
line);
}
/* this is not a header, so it must be data */
- if (kwnr >= ebtsNR)
+ if (!btkw.has_value())
{
/* this is a hack: add/rename/delete atoms */
/* make space for hacks */
/* get data */
int n = 0;
- if (kwnr == ekwRepl || kwnr == ekwDel)
+ if (*rtkw == ReplaceType::Repl || *rtkw == ReplaceType::Del)
{
if (sscanf(line, "%s%n", buf, &n) != 1)
{
/* we only replace or delete one atom at a time */
hack->nr = 1;
}
- else if (kwnr == ekwAdd)
+ else if (*rtkw == ReplaceType::Add)
{
read_ab(line, fn, hack);
get_a_line(in, line, STRLEN);
}
else
{
- gmx_fatal(FARGS, "unimplemented keyword number %d (%s:%d)", kwnr, __FILE__, __LINE__);
+ gmx_fatal(FARGS,
+ "unimplemented keyword number %d (%s:%d)",
+ static_cast<int>(*rtkw),
+ __FILE__,
+ __LINE__);
}
- if (kwnr == ekwRepl || kwnr == ekwAdd)
+ if (*rtkw == ReplaceType::Repl || *rtkw == ReplaceType::Add)
{
hack->atom.emplace_back();
- read_atom(line + n, kwnr == ekwAdd, &hack->nname, &hack->atom.back(), atype, &hack->cgnr);
+ read_atom(line + n, *rtkw == ReplaceType::Add, &hack->nname, &hack->atom.back(), atype, &hack->cgnr);
if (hack->nname.empty())
{
if (!hack->oname.empty())
}
}
}
- else if (kwnr >= 0 && kwnr < ebtsNR)
+ else if (*btkw >= BondedTypes::Bonds && *btkw < BondedTypes::Count)
{
/* this is bonded data: bonds, angles, dihedrals or impropers */
int n = 0;
- block->rb[kwnr].b.emplace_back();
- BondedInteraction* newBond = &block->rb[kwnr].b.back();
- for (int j = 0; j < btsNiatoms[kwnr]; j++)
+ block->rb[*btkw].b.emplace_back();
+ BondedInteraction* newBond = &block->rb[*btkw].b.back();
+ for (int j = 0; j < enumValueToNumIAtoms(*btkw); j++)
{
int ni;
if (sscanf(line + n, "%s%n", buf, &ni) == 1)
"Reading Termini Database '%s': expected %d atom names (found "
"%d) on line\n%s",
fn,
- btsNiatoms[kwnr],
+ enumValueToNumIAtoms(*btkw),
j - 1,
line);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff