#include "gromacs/utility/smalloc.h"
/* Must correspond to the Directive enum in grompp_impl.h */
-static gmx::EnumerationArray<Directive, const char *> directive_names
- = { {
- "defaults",
- "atomtypes",
- "bondtypes",
- "constrainttypes",
- "pairtypes",
- "angletypes",
- "dihedraltypes",
- "nonbond_params",
- "implicit_genborn_params",
- "implicit_surface_params",
- "cmaptypes",
- /* All the directives above can not appear after moleculetype */
- "moleculetype",
- "atoms",
- "virtual_sites2",
- "virtual_sites3",
- "virtual_sites4",
- "virtual_sitesn",
- "bonds",
- "exclusions",
- "pairs",
- "pairs_nb",
- "angles",
- "dihedrals",
- "constraints",
- "settles",
- "polarization",
- "water_polarization",
- "thole_polarization",
- "system",
- "molecules",
- "position_restraints",
- "angle_restraints",
- "angle_restraints_z",
- "distance_restraints",
- "orientation_restraints",
- "dihedral_restraints",
- "cmap",
- "intermolecular_interactions",
- "maxdirs",
- "invalid",
- "none"
- }};
+static gmx::EnumerationArray<Directive, const char*> directive_names = {
+ { "defaults", "atomtypes", "bondtypes", "constrainttypes", "pairtypes", "angletypes",
+ "dihedraltypes", "nonbond_params", "implicit_genborn_params", "implicit_surface_params",
+ "cmaptypes",
+ /* All the directives above can not appear after moleculetype */
+ "moleculetype", "atoms", "virtual_sites2", "virtual_sites3", "virtual_sites4",
+ "virtual_sitesn", "bonds", "exclusions", "pairs", "pairs_nb", "angles", "dihedrals",
+ "constraints", "settles", "polarization", "water_polarization", "thole_polarization",
+ "system", "molecules", "position_restraints", "angle_restraints", "angle_restraints_z",
+ "distance_restraints", "orientation_restraints", "dihedral_restraints", "cmap",
+ "intermolecular_interactions", "maxdirs", "invalid", "none" }
+};
int ifunc_index(Directive d, int type)
{
case Directive::d_bonds:
switch (type)
{
- case 1:
- return F_BONDS;
- case 2:
- return F_G96BONDS;
- case 3:
- return F_MORSE;
- case 4:
- return F_CUBICBONDS;
- case 5:
- return F_CONNBONDS;
- case 6:
- return F_HARMONIC;
- case 7:
- return F_FENEBONDS;
- case 8:
- return F_TABBONDS;
- case 9:
- return F_TABBONDSNC;
- case 10:
- return F_RESTRBONDS;
- default:
- gmx_fatal(FARGS, "Invalid bond type %d", type);
+ case 1: return F_BONDS;
+ case 2: return F_G96BONDS;
+ case 3: return F_MORSE;
+ case 4: return F_CUBICBONDS;
+ case 5: return F_CONNBONDS;
+ case 6: return F_HARMONIC;
+ case 7: return F_FENEBONDS;
+ case 8: return F_TABBONDS;
+ case 9: return F_TABBONDSNC;
+ case 10: return F_RESTRBONDS;
+ default: gmx_fatal(FARGS, "Invalid bond type %d", type);
}
case Directive::d_angles:
case Directive::d_angletypes:
switch (type)
{
- case 1:
- return F_ANGLES;
- case 2:
- return F_G96ANGLES;
- case 3:
- return F_CROSS_BOND_BONDS;
- case 4:
- return F_CROSS_BOND_ANGLES;
- case 5:
- return F_UREY_BRADLEY;
- case 6:
- return F_QUARTIC_ANGLES;
- case 8:
- return F_TABANGLES;
- case 9:
- return F_LINEAR_ANGLES;
- case 10:
- return F_RESTRANGLES;
- default:
- gmx_fatal(FARGS, "Invalid angle type %d", type);
+ case 1: return F_ANGLES;
+ case 2: return F_G96ANGLES;
+ case 3: return F_CROSS_BOND_BONDS;
+ case 4: return F_CROSS_BOND_ANGLES;
+ case 5: return F_UREY_BRADLEY;
+ case 6: return F_QUARTIC_ANGLES;
+ case 8: return F_TABANGLES;
+ case 9: return F_LINEAR_ANGLES;
+ case 10: return F_RESTRANGLES;
+ default: gmx_fatal(FARGS, "Invalid angle type %d", type);
}
case Directive::d_pairs:
case Directive::d_pairtypes:
{
gmx_fatal(FARGS, "Invalid pairs type %d", type);
}
- case Directive::d_pairs_nb:
- return F_LJC_PAIRS_NB;
+ case Directive::d_pairs_nb: return F_LJC_PAIRS_NB;
case Directive::d_dihedrals:
case Directive::d_dihedraltypes:
switch (type)
{
- case 1:
- return F_PDIHS;
- case 2:
- return F_IDIHS;
- case 3:
- return F_RBDIHS;
- case 4:
- return F_PIDIHS;
- case 5:
- return F_FOURDIHS;
- case 8:
- return F_TABDIHS;
+ case 1: return F_PDIHS;
+ case 2: return F_IDIHS;
+ case 3: return F_RBDIHS;
+ case 4: return F_PIDIHS;
+ case 5: return F_FOURDIHS;
+ case 8: return F_TABDIHS;
case 9:
return F_PDIHS; /* proper dihedrals where we allow multiple terms over single bond */
- case 10:
- return F_RESTRDIHS;
- case 11:
- return F_CBTDIHS;
- default:
- gmx_fatal(FARGS, "Invalid dihedral type %d", type);
+ case 10: return F_RESTRDIHS;
+ case 11: return F_CBTDIHS;
+ default: gmx_fatal(FARGS, "Invalid dihedral type %d", type);
}
case Directive::d_cmaptypes:
- case Directive::d_cmap:
- return F_CMAP;
+ case Directive::d_cmap: return F_CMAP;
case Directive::d_nonbond_params:
if (type == 1)
case Directive::d_vsites2:
switch (type)
{
- case 1:
- return F_VSITE2;
- case 2:
- return F_VSITE2FD;
- default:
- gmx_fatal(FARGS, "Invalid vsites2 type %d", type);
+ case 1: return F_VSITE2;
+ case 2: return F_VSITE2FD;
+ default: gmx_fatal(FARGS, "Invalid vsites2 type %d", type);
}
case Directive::d_vsites3:
switch (type)
{
- case 1:
- return F_VSITE3;
- case 2:
- return F_VSITE3FD;
- case 3:
- return F_VSITE3FAD;
- case 4:
- return F_VSITE3OUT;
- default:
- gmx_fatal(FARGS, "Invalid vsites3 type %d", type);
+ case 1: return F_VSITE3;
+ case 2: return F_VSITE3FD;
+ case 3: return F_VSITE3FAD;
+ case 4: return F_VSITE3OUT;
+ default: gmx_fatal(FARGS, "Invalid vsites3 type %d", type);
}
case Directive::d_vsites4:
switch (type)
{
- case 1:
- return F_VSITE4FD;
- case 2:
- return F_VSITE4FDN;
- default:
- gmx_fatal(FARGS, "Invalid vsites4 type %d", type);
+ case 1: return F_VSITE4FD;
+ case 2: return F_VSITE4FDN;
+ default: gmx_fatal(FARGS, "Invalid vsites4 type %d", type);
}
- case Directive::d_vsitesn:
- return F_VSITEN;
+ case Directive::d_vsitesn: return F_VSITEN;
case Directive::d_constraints:
case Directive::d_constrainttypes:
switch (type)
{
- case 1:
- return F_CONSTR;
- case 2:
- return F_CONSTRNC;
- default:
- gmx_fatal(FARGS, "Invalid constraints type %d", type);
+ case 1: return F_CONSTR;
+ case 2: return F_CONSTRNC;
+ default: gmx_fatal(FARGS, "Invalid constraints type %d", type);
}
- case Directive::d_settles:
- return F_SETTLE;
+ case Directive::d_settles: return F_SETTLE;
case Directive::d_position_restraints:
switch (type)
{
- case 1:
- return F_POSRES;
- case 2:
- return F_FBPOSRES;
- default:
- gmx_fatal(FARGS, "Invalid position restraint type %d", type);
+ case 1: return F_POSRES;
+ case 2: return F_FBPOSRES;
+ default: gmx_fatal(FARGS, "Invalid position restraint type %d", type);
}
case Directive::d_polarization:
switch (type)
{
- case 1:
- return F_POLARIZATION;
- case 2:
- return F_ANHARM_POL;
- default:
- gmx_fatal(FARGS, "Invalid polarization type %d", type);
+ case 1: return F_POLARIZATION;
+ case 2: return F_ANHARM_POL;
+ default: gmx_fatal(FARGS, "Invalid polarization type %d", type);
}
- case Directive::d_thole_polarization:
- return F_THOLE_POL;
- case Directive::d_water_polarization:
- return F_WATER_POL;
- case Directive::d_angle_restraints:
- return F_ANGRES;
- case Directive::d_angle_restraints_z:
- return F_ANGRESZ;
- case Directive::d_distance_restraints:
- return F_DISRES;
- case Directive::d_orientation_restraints:
- return F_ORIRES;
- case Directive::d_dihedral_restraints:
- return F_DIHRES;
+ case Directive::d_thole_polarization: return F_THOLE_POL;
+ case Directive::d_water_polarization: return F_WATER_POL;
+ case Directive::d_angle_restraints: return F_ANGRES;
+ case Directive::d_angle_restraints_z: return F_ANGRESZ;
+ case Directive::d_distance_restraints: return F_DISRES;
+ case Directive::d_orientation_restraints: return F_ORIRES;
+ case Directive::d_dihedral_restraints: return F_DIHRES;
default:
- gmx_fatal(FARGS, "invalid directive %s in ifunc_index (%s:%d)",
- dir2str(d), __FILE__, __LINE__);
+ gmx_fatal(FARGS, "invalid directive %s in ifunc_index (%s:%d)", dir2str(d), __FILE__, __LINE__);
}
}
-const char *dir2str (Directive d)
+const char* dir2str(Directive d)
{
int index = static_cast<int>(d);
return directive_names[index];
}
-Directive str2dir (char *dstr)
+Directive str2dir(char* dstr)
{
char buf[STRLEN], *ptr;
/* Hack to be able to read old topologies */
if (gmx_strncasecmp_min(dstr, "dummies", 7) == 0)
{
- sprintf(buf, "virtual_sites%s", dstr+7);
+ sprintf(buf, "virtual_sites%s", dstr + 7);
ptr = buf;
}
else
return Directive::d_invalid;
}
-static gmx::EnumerationArray<Directive, Directive *> necessary = {{ nullptr }};
+static gmx::EnumerationArray<Directive, Directive*> necessary = { { nullptr } };
-static void set_nec(Directive **n, ...)
+static void set_nec(Directive** n, ...)
/* Must always have at least one extra argument */
{
va_list ap;
{
d = static_cast<Directive>(va_arg(ap, int));
srenew(*n, ++ind);
- (*n)[ind-1] = d;
- }
- while (d != Directive::d_none);
+ (*n)[ind - 1] = d;
+ } while (d != Directive::d_none);
va_end(ap);
}
-void DS_Init(DirStack **DS)
+void DS_Init(DirStack** DS)
{
if (necessary[0] == nullptr)
{
// be in the same place that was valid in old versions (ie. child
// directive of [atomtypes]) but any relevant case will
// satisfy that.
- set_nec(&(necessary[Directive::d_implicit_genborn_params]), Directive::d_atomtypes, Directive::d_none);
- set_nec(&(necessary[Directive::d_implicit_surface_params]), Directive::d_atomtypes, Directive::d_none);
+ set_nec(&(necessary[Directive::d_implicit_genborn_params]), Directive::d_atomtypes,
+ Directive::d_none);
+ set_nec(&(necessary[Directive::d_implicit_surface_params]), Directive::d_atomtypes,
+ Directive::d_none);
set_nec(&(necessary[Directive::d_cmaptypes]), Directive::d_atomtypes, Directive::d_none);
set_nec(&(necessary[Directive::d_moleculetype]), Directive::d_atomtypes, Directive::d_none);
set_nec(&(necessary[Directive::d_atoms]), Directive::d_moleculetype, Directive::d_none);
set_nec(&(necessary[Directive::d_vsites4]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_vsitesn]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_bonds]), Directive::d_atoms, Directive::d_none);
- set_nec(&(necessary[Directive::d_exclusions]), Directive::d_bonds, Directive::d_constraints, Directive::d_settles, Directive::d_none);
+ set_nec(&(necessary[Directive::d_exclusions]), Directive::d_bonds, Directive::d_constraints,
+ Directive::d_settles, Directive::d_none);
set_nec(&(necessary[Directive::d_pairs]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_pairs_nb]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_angles]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_orientation_restraints]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_dihedral_restraints]), Directive::d_atoms, Directive::d_none);
set_nec(&(necessary[Directive::d_cmap]), Directive::d_atoms, Directive::d_none);
- set_nec(&(necessary[Directive::d_intermolecular_interactions]), Directive::d_molecules, Directive::d_none);
+ set_nec(&(necessary[Directive::d_intermolecular_interactions]), Directive::d_molecules,
+ Directive::d_none);
}
*DS = nullptr;
-
}
-void DS_Done (DirStack **DS)
+void DS_Done(DirStack** DS)
{
- DirStack *D;
+ DirStack* D;
while (*DS != nullptr)
{
D = *DS;
*DS = (*DS)->prev;
- sfree (D);
+ sfree(D);
}
}
-void DS_Push (DirStack **DS, Directive d)
+void DS_Push(DirStack** DS, Directive d)
{
- DirStack *D;
+ DirStack* D;
snew(D, 1);
D->d = d;
*DS = D;
}
-int DS_Search(DirStack *DS, Directive d)
+int DS_Search(DirStack* DS, Directive d)
{
- DirStack *D;
+ DirStack* D;
D = DS;
while ((D != nullptr) && (D->d != d))
return static_cast<int>(D != nullptr);
}
-int DS_Check_Order(DirStack *DS, Directive d)
+int DS_Check_Order(DirStack* DS, Directive d)
{
Directive d0;
int i = 0;
{
return TRUE;
}
- }
- while (d0 != Directive::d_none);
+ } while (d0 != Directive::d_none);
}
return FALSE;
}
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