}
}
- find_tetra_order_grid(top, pbcType, natoms, box, x, isize[0], index[0], &sg, &sk, *nslicex,
- *nslicey, nslicez, sg_grid, sk_grid);
+ find_tetra_order_grid(
+ top, pbcType, natoms, box, x, isize[0], index[0], &sg, &sk, *nslicex, *nslicey, nslicez, sg_grid, sk_grid);
GMX_RELEASE_ASSERT(sk_fravg != nullptr, "Trying to dereference NULL sk_fravg pointer");
for (i = 0; i < *nslicex; i++)
{
/*Debugging for printing out the entire order parameter meshes.*/
if (debug)
{
- fpsg = xvgropen("sg_ang_mesh", "S\\sg\\N Angle Order Parameter / Meshpoint", "(nm)",
- "S\\sg\\N", oenv);
- fpsk = xvgropen("sk_dist_mesh", "S\\sk\\N Distance Order Parameter / Meshpoint", "(nm)",
- "S\\sk\\N", oenv);
+ fpsg = xvgropen(
+ "sg_ang_mesh", "S\\sg\\N Angle Order Parameter / Meshpoint", "(nm)", "S\\sg\\N", oenv);
+ fpsk = xvgropen(
+ "sk_dist_mesh", "S\\sk\\N Distance Order Parameter / Meshpoint", "(nm)", "S\\sk\\N", oenv);
for (n = 0; n < (*nframes); n++)
{
fprintf(fpsg, "%i\n", n);
{
for (k = 0; k < nslicez; k++)
{
- fprintf(fpsg, "%4f %4f %4f %8f\n", (i + 0.5) * box[XX][XX] / (*nslicex),
+ fprintf(fpsg,
+ "%4f %4f %4f %8f\n",
+ (i + 0.5) * box[XX][XX] / (*nslicex),
(j + 0.5) * box[YY][YY] / (*nslicey),
- (k + 0.5) * box[ZZ][ZZ] / nslicez, sg_4d[n][i][j][k]);
- fprintf(fpsk, "%4f %4f %4f %8f\n", (i + 0.5) * box[XX][XX] / (*nslicex),
+ (k + 0.5) * box[ZZ][ZZ] / nslicez,
+ sg_4d[n][i][j][k]);
+ fprintf(fpsk,
+ "%4f %4f %4f %8f\n",
+ (i + 0.5) * box[XX][XX] / (*nslicex),
(j + 0.5) * box[YY][YY] / (*nslicey),
- (k + 0.5) * box[ZZ][ZZ] / nslicez, sk_4d[n][i][j][k]);
+ (k + 0.5) * box[ZZ][ZZ] / nslicez,
+ sk_4d[n][i][j][k]);
}
}
}
}
}
- write_xpm(xpmfile1, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks,
- profile1, min1, max1, lo, hi, &maplevels);
- write_xpm(xpmfile2, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks,
- profile2, min2, max2, lo, hi, &maplevels);
+ write_xpm(xpmfile1, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks, profile1, min1, max1, lo, hi, &maplevels);
+ write_xpm(xpmfile2, 3, numbuf, "Height", "x[nm]", "y[nm]", xbins, ybins, xticks, yticks, profile2, min2, max2, lo, hi, &maplevels);
}
gmx_ffclose(xpmfile1);
const char * ndxfnm, *tpsfnm, *trxfnm;
gmx_output_env_t* oenv;
- if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa,
- asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
{
gmx_fatal(FARGS, "No or not correct number (2) of output-files: %td", intfn.ssize());
}
- calc_tetra_order_interface(ndxfnm, tpsfnm, trxfnm, binwidth, nsttblock, &frames, &xslices,
- &yslices, sg1, sg2, &intfpos, oenv);
+ calc_tetra_order_interface(
+ ndxfnm, tpsfnm, trxfnm, binwidth, nsttblock, &frames, &xslices, &yslices, sg1, sg2, &intfpos, oenv);
writesurftoxpms(intfpos, frames, xslices, yslices, binwidth, intfn, nlevels);
if (bFourier)