#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"
-static int calc_ntype(int nft, const int *ft, const t_idef *idef)
+static int calc_ntype(int nft, const int* ft, const t_idef* idef)
{
- int i, f, nf = 0;
+ int i, f, nf = 0;
for (i = 0; (i < idef->ntypes); i++)
{
return nf;
}
-static void fill_ft_ind(int nft, const int *ft, const t_idef *idef,
- int ft_ind[], char *grpnames[])
+static void fill_ft_ind(int nft, const int* ft, const t_idef* idef, int ft_ind[], char* grpnames[])
{
char buf[125];
int i, f, ftype, ind = 0;
case F_RBDIHS:
sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
break;
- case F_RESTRANGLES:
+ case F_RESTRANGLES:
sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
idef->iparams[i].harmonic.krA);
break;
- case F_RESTRDIHS:
+ case F_RESTRDIHS:
sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
idef->iparams[i].harmonic.krA);
break;
- case F_CBTDIHS:
+ case F_CBTDIHS:
sprintf(buf, "CBT-A1=%.2f", idef->iparams[i].cbtdihs.cbtcA[1]);
break;
}
}
-static void fill_ang(int nft, const int *ft, int fac,
- int nr[], int *index[], const int ft_ind[], const t_topology *top,
- gmx_bool bNoH, real hq)
+static void fill_ang(int nft,
+ const int* ft,
+ int fac,
+ int nr[],
+ int* index[],
+ const int ft_ind[],
+ const t_topology* top,
+ gmx_bool bNoH,
+ real hq)
{
int f, ftype, i, j, indg, nr_fac;
gmx_bool bUse;
- const t_idef *idef;
- t_atom *atom;
- t_iatom *ia;
+ const t_idef* idef;
+ t_atom* atom;
+ t_iatom* ia;
idef = &top->idef;
{
ftype = ft[f];
ia = idef->il[ftype].iatoms;
- for (i = 0; (i < idef->il[ftype].nr); )
+ for (i = 0; (i < idef->il[ftype].nr);)
{
indg = ft_ind[ia[0]];
if (indg == -1)
{
for (j = 0; j < fac; j++)
{
- if (atom[ia[1+j]].m < 1.5)
+ if (atom[ia[1 + j]].m < 1.5)
{
bUse = FALSE;
}
{
for (j = 0; j < fac; j++)
{
- if (atom[ia[1+j]].m < 1.5 && std::abs(atom[ia[1+j]].q) < hq)
+ if (atom[ia[1 + j]].m < 1.5 && std::abs(atom[ia[1 + j]].q) < hq)
{
bUse = FALSE;
}
{
if (nr[indg] % 1000 == 0)
{
- srenew(index[indg], fac*(nr[indg]+1000));
+ srenew(index[indg], fac * (nr[indg] + 1000));
}
- nr_fac = fac*nr[indg];
+ nr_fac = fac * nr[indg];
for (j = 0; (j < fac); j++)
{
- index[indg][nr_fac+j] = ia[j+1];
+ index[indg][nr_fac + j] = ia[j + 1];
}
nr[indg]++;
}
- ia += interaction_function[ftype].nratoms+1;
- i += interaction_function[ftype].nratoms+1;
+ ia += interaction_function[ftype].nratoms + 1;
+ i += interaction_function[ftype].nratoms + 1;
}
}
}
-static int *select_ftype(const char *opt, int *nft, int *mult)
+static int* select_ftype(const char* opt, int* nft, int* mult)
{
int *ft = nullptr, ftype;
*mult = 3;
for (ftype = 0; ftype < F_NRE; ftype++)
{
- if ((interaction_function[ftype].flags & IF_ATYPE) ||
- ftype == F_TABANGLES)
+ if ((interaction_function[ftype].flags & IF_ATYPE) || ftype == F_TABANGLES)
{
(*nft)++;
srenew(ft, *nft);
- ft[*nft-1] = ftype;
+ ft[*nft - 1] = ftype;
}
}
}
snew(ft, *nft);
switch (opt[0])
{
- case 'd':
- ft[0] = F_PDIHS;
- break;
- case 'i':
- ft[0] = F_IDIHS;
- break;
- case 'r':
- ft[0] = F_RBDIHS;
- break;
- default:
- break;
+ case 'd': ft[0] = F_PDIHS; break;
+ case 'i': ft[0] = F_IDIHS; break;
+ case 'r': ft[0] = F_RBDIHS; break;
+ default: break;
}
}
return ft;
}
-int gmx_mk_angndx(int argc, char *argv[])
+int gmx_mk_angndx(int argc, char* argv[])
{
- static const char *desc[] = {
+ static const char* desc[] = {
"[THISMODULE] makes an index file for calculation of",
"angle distributions etc. It uses a run input file ([REF].tpx[ref]) for the",
"definitions of the angles, dihedrals etc."
};
- static const char *opt[] = { nullptr, "angle", "dihedral", "improper", "ryckaert-bellemans", nullptr };
+ static const char* opt[] = { nullptr, "angle", "dihedral", "improper", "ryckaert-bellemans",
+ nullptr };
static gmx_bool bH = TRUE;
static real hq = -1;
- t_pargs pa[] = {
- { "-type", FALSE, etENUM, {opt},
- "Type of angle" },
- { "-hyd", FALSE, etBOOL, {&bH},
- "Include angles with atoms with mass < 1.5" },
- { "-hq", FALSE, etREAL, {&hq},
- "Ignore angles with atoms with mass < 1.5 and magnitude of their charge less than this value" }
- };
+ t_pargs pa[] = { { "-type", FALSE, etENUM, { opt }, "Type of angle" },
+ { "-hyd", FALSE, etBOOL, { &bH }, "Include angles with atoms with mass < 1.5" },
+ { "-hq",
+ FALSE,
+ etREAL,
+ { &hq },
+ "Ignore angles with atoms with mass < 1.5 and magnitude of their charge "
+ "less than this value" } };
- gmx_output_env_t *oenv;
- FILE *out;
- t_topology *top;
- int i, j, ntype;
- int nft = 0, *ft, mult = 0;
- int **index;
- int *ft_ind;
- int *nr;
- char **grpnames;
- t_filenm fnm[] = {
- { efTPR, nullptr, nullptr, ffREAD },
- { efNDX, nullptr, "angle", ffWRITE }
- };
+ gmx_output_env_t* oenv;
+ FILE* out;
+ t_topology* top;
+ int i, j, ntype;
+ int nft = 0, *ft, mult = 0;
+ int** index;
+ int* ft_ind;
+ int* nr;
+ char** grpnames;
+ t_filenm fnm[] = { { efTPR, nullptr, nullptr, ffREAD }, { efNDX, nullptr, "angle", ffWRITE } };
#define NFILE asize(fnm)
- if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
- asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
if (nr[i] > 0)
{
fprintf(out, "[ %s ]\n", grpnames[i]);
- for (j = 0; (j < nr[i]*mult); j++)
+ for (j = 0; (j < nr[i] * mult); j++)
{
- fprintf(out, " %5d", index[i][j]+1);
+ fprintf(out, " %5d", index[i][j] + 1);
if ((j % 12) == 11)
{
fprintf(out, "\n");
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff