static void update_topol(const char *topinout, int p_num, int n_num,
const char *p_name, const char *n_name, char *grpname)
{
FILE *fpin, *fpout;
char buf[STRLEN], buf2[STRLEN], *temp, **mol_line = NULL;
int line, i, nmol_line, sol_line, nsol_last;
gmx_bool bMolecules;
char temporary_filename[STRLEN];
printf("\nProcessing topology\n");
fpin = gmx_ffopen(topinout, "r");
std::strncpy(temporary_filename, "temp.topXXXXXX", STRLEN);
fpout = gmx_fopen_temporary(temporary_filename);
line = 0;
bMolecules = FALSE;
nmol_line = 0;
sol_line = -1;
nsol_last = -1;
while (fgets(buf, STRLEN, fpin))
{
line++;
std::strcpy(buf2, buf);
if ((temp = std::strchr(buf2, '\n')) != NULL)
{
temp[0] = '\0';
}
ltrim(buf2);
if (buf2[0] == '[')
{
buf2[0] = ' ';
if ((temp = std::strchr(buf2, '\n')) != NULL)
{
temp[0] = '\0';
}
rtrim(buf2);
if (buf2[std::strlen(buf2)-1] == ']')
{
buf2[std::strlen(buf2)-1] = '\0';
ltrim(buf2);
rtrim(buf2);
bMolecules = (gmx_strcasecmp(buf2, "molecules") == 0);
}
fprintf(fpout, "%s", buf);
}
else if (!bMolecules)
{
fprintf(fpout, "%s", buf);
}
else
{
/* Check if this is a line with solvent molecules */
sscanf(buf, "%s", buf2);
if (gmx_strcasecmp(buf2, grpname) == 0)
{
sol_line = nmol_line;
sscanf(buf, "%*s %d", &nsol_last);
}
/* Store this molecules section line */
srenew(mol_line, nmol_line+1);
mol_line[nmol_line] = gmx_strdup(buf);
nmol_line++;
}
}
gmx_ffclose(fpin);
if (sol_line == -1)
{
gmx_ffclose(fpout);
gmx_fatal(FARGS, "No line with moleculetype '%s' found the [ molecules ] section of file '%s'", grpname, topinout);
}
if (nsol_last < p_num+n_num)
{
gmx_ffclose(fpout);
gmx_fatal(FARGS, "The last entry for moleculetype '%s' in the [ molecules ] section of file '%s' has less solvent molecules (%d) than were replaced (%d)", grpname, topinout, nsol_last, p_num+n_num);
}
/* Print all the molecule entries */
for (i = 0; i < nmol_line; i++)
{
if (i != sol_line)
{
fprintf(fpout, "%s", mol_line[i]);
}
else
{
printf("Replacing %d solute molecules in topology file (%s) "
" by %d %s and %d %s ions.\n",
p_num+n_num, topinout, p_num, p_name, n_num, n_name);
nsol_last -= p_num + n_num;
if (nsol_last > 0)
{
fprintf(fpout, "%-10s %d\n", grpname, nsol_last);
}
if (p_num > 0)
{
fprintf(fpout, "%-15s %d\n", p_name, p_num);
}
if (n_num > 0)
{
fprintf(fpout, "%-15s %d\n", n_name, n_num);
}
}
}
gmx_ffclose(fpout);
make_backup(topinout);
gmx_file_rename(temporary_filename, topinout);
}
t_dlg *select_filter(t_x11 *x11, t_gmx *gmx)
{
static const char *title = "Group";
static const char *dummy = "\"FALSE\"";
static const char *ok = "\"Ok\"";
FILE *tmp;
t_dlg *dlg;
char tmpfile[STRLEN];
int i, j, k, len, tlen, ht, ncol, nrow, x0;
len = std::strlen(title);
for (i = 0; (i < (int)gmx->filter->grps->nr); i++)
{
len = std::max(len, static_cast<int>(std::strlen(gmx->filter->grpnames[i])));
}
len += 2;
ncol = 1+(gmx->filter->grps->nr / 15);
nrow = gmx->filter->grps->nr/ncol;
if (nrow*ncol < gmx->filter->grps->nr)
{
nrow++;
}
if (ncol > 1)
{
ht = 1+(nrow+1)*2+3;
}
else
{
ht = 1+(gmx->filter->grps->nr+1)*2+3;
}
std::strcpy(tmpfile, "filterXXXXXX");
tmp = gmx_fopen_temporary(tmpfile);
#ifdef DEBUG
std::fprintf(stderr, "file: %s\n", tmpfile);
#endif
tlen = 1+ncol*(1+len);
std::fprintf(tmp, "grid %d %d {\n\n", tlen, ht);
for (k = j = 0, x0 = 1; (j < ncol); j++, x0 += len+1)
{
std::fprintf(tmp, "group \"%s-%d\" %d 1 %d %d {\n", title, j+1, x0, len, ht-5);
for (i = 0; (i < nrow) && (k < gmx->filter->grps->nr); i++, k++)
{
if (!gmx->filter->bDisable[k])
{
std::fprintf(tmp, "checkbox \"%s\" \"%d\" %s %s %s\n",
gmx->filter->grpnames[k], k, dummy, dummy, dummy);
}
else
{
std::fprintf(tmp, "statictext { \" %s\" } \"%d\" %s %s %s\n",
gmx->filter->grpnames[k], k, dummy, dummy, dummy);
}
}
std::fprintf(tmp, "}\n\n");
}
std::fprintf(tmp, "simple 1 %d %d 2 {\n", ht-3, tlen-2);
std::fprintf(tmp, "defbutton %s %s %s %s %s\n", ok, ok, dummy, dummy, dummy);
std::fprintf(tmp, "}\n\n}\n");
gmx_ffclose(tmp);
dlg = ReadDlg(x11, gmx->wd->self, title, tmpfile,
0, 0, true, false, FilterCB, gmx);
std::remove(tmpfile);
return dlg;
}
