#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
-static int in_strings(char *key, int nstr, const char **str)
+static int in_strings(char* key, int nstr, const char** str)
{
int j;
static bool hbond(rvec x[], int i, int j, real distance)
{
- real tol = distance*distance;
- rvec tmp;
+ real tol = distance * distance;
+ rvec tmp;
rvec_sub(x[i], x[j], tmp);
return (iprod(tmp, tmp) < tol);
}
-static void chk_allhb(t_atoms *pdba, rvec x[], t_blocka *hb,
- const bool donor[], const bool accept[], real dist)
+static void chk_allhb(t_atoms* pdba, rvec x[], t_blocka* hb, const bool donor[], const bool accept[], real dist)
{
int i, j, k, ii, natom;
natom = pdba->nr;
- snew(hb->index, natom+1);
- snew(hb->a, 6*natom);
+ snew(hb->index, natom + 1);
+ snew(hb->a, 6 * natom);
hb->nr = natom;
- hb->nra = 6*natom;
+ hb->nra = 6 * natom;
- k = ii = 0;
+ k = ii = 0;
hb->index[ii++] = 0;
for (i = 0; (i < natom); i++)
{
if (donor[i])
{
- for (j = i+1; (j < natom); j++)
+ for (j = i + 1; (j < natom); j++)
{
if ((accept[j]) && (hbond(x, i, j, dist)))
{
}
else if (accept[i])
{
- for (j = i+1; (j < natom); j++)
+ for (j = i + 1; (j < natom); j++)
{
if ((donor[j]) && (hbond(x, i, j, dist)))
{
hb->nra = k;
}
-static bool chk_hbonds(int i, t_atoms *pdba, rvec x[],
- const bool ad[], bool hbond[], rvec xh,
- real angle, real dist)
+static bool chk_hbonds(int i, t_atoms* pdba, rvec x[], const bool ad[], bool hbond[], rvec xh, real angle, real dist)
{
- bool bHB;
- int j, aj, ri, natom;
- real d2, dist2, a;
- rvec nh, oh;
+ bool bHB;
+ int j, aj, ri, natom;
+ real d2, dist2, a;
+ rvec nh, oh;
natom = pdba->nr;
bHB = FALSE;
if ((ad[j]) && (j != i))
{
/* Check whether the other atom is on the same ring as well */
- if ((pdba->atom[j].resind != ri) ||
- ((strcmp(*pdba->atomname[j], "ND1") != 0) &&
- (strcmp(*pdba->atomname[j], "NE2") != 0)))
+ if ((pdba->atom[j].resind != ri)
+ || ((strcmp(*pdba->atomname[j], "ND1") != 0) && (strcmp(*pdba->atomname[j], "NE2") != 0)))
{
- aj = j;
- d2 = distance2(x[i], x[j]);
+ aj = j;
+ d2 = distance2(x[i], x[j]);
rvec_sub(x[i], xh, nh);
rvec_sub(x[aj], xh, oh);
- a = RAD2DEG * acos(cos_angle(nh, oh));
+ a = RAD2DEG * acos(cos_angle(nh, oh));
if ((d2 < dist2) && (a > angle))
{
hbond[i] = TRUE;
rvec_sub(xattach, xb, tab);
rvec_sub(xattach, xc, tac);
rvec_add(tab, tac, xh);
- n = 0.1/norm(xh);
+ n = 0.1 / norm(xh);
svmul(n, xh, xh);
rvec_inc(xh, xattach);
}
-void set_histp(t_atoms *pdba, rvec *x, t_symtab *symtab, real angle, real dist)
+void set_histp(t_atoms* pdba, rvec* x, t_symtab* symtab, real angle, real dist)
{
- static const char *prot_acc[] = {
- "O", "OD1", "OD2", "OE1", "OE2", "OG", "OG1", "OH", "OW"
- };
+ static const char* prot_acc[] = { "O", "OD1", "OD2", "OE1", "OE2", "OG", "OG1", "OH", "OW" };
#define NPA asize(prot_acc)
- static const char *prot_don[] = {
- "N", "NH1", "NH2", "NE", "ND1", "ND2", "NE2", "NZ", "OG", "OG1", "OH", "NE1", "OW"
- };
+ static const char* prot_don[] = { "N", "NH1", "NH2", "NE", "ND1", "ND2", "NE2",
+ "NZ", "OG", "OG1", "OH", "NE1", "OW" };
#define NPD asize(prot_don)
- bool *donor, *acceptor;
- bool *hbond;
+ bool * donor, *acceptor;
+ bool* hbond;
bool bHDd, bHEd;
rvec xh1, xh2;
int natom;
int i, j, nd, na, hisind, type = -1;
int nd1, ne2, cg, cd2, ce1;
- t_blocka *hb;
- char *atomnm;
+ t_blocka* hb;
+ char* atomnm;
natom = pdba->nr;
i = 0;
- while (i < natom &&
- gmx_strcasecmp(*pdba->resinfo[pdba->atom[i].resind].name, "HIS") != 0)
+ while (i < natom && gmx_strcasecmp(*pdba->resinfo[pdba->atom[i].resind].name, "HIS") != 0)
{
i++;
}
}
else if (strcmp(atomnm, "CG") == 0)
{
- cg = i;
+ cg = i;
}
else if (strcmp(atomnm, "CE1") == 0)
{
i++;
}
- if (!((cg == -1 ) || (cd2 == -1) || (ce1 == -1) ||
- (nd1 == -1) || (ne2 == -1)))
+ if (!((cg == -1) || (cd2 == -1) || (ce1 == -1) || (nd1 == -1) || (ne2 == -1)))
{
calc_ringh(x[nd1], x[cg], x[ce1], xh1);
calc_ringh(x[ne2], x[ce1], x[cd2], xh2);
{
type = ehisB;
}
- fprintf(stderr, "Will use %s for residue %d\n",
- hh[type], pdba->resinfo[hisind].nr);
+ fprintf(stderr, "Will use %s for residue %d\n", hh[type], pdba->resinfo[hisind].nr);
}
else
{
- gmx_fatal(FARGS, "Incomplete ring in HIS%d",
- pdba->resinfo[hisind].nr);
+ gmx_fatal(FARGS, "Incomplete ring in HIS%d", pdba->resinfo[hisind].nr);
}
pdba->resinfo[hisind].rtp = put_symtab(symtab, hh[type]);