char ** legp, buf[STRLEN];
gmx_rmpbc_t gpbc = nullptr;
- if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_TIME_UNIT, NFILE, fnm,
- asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(&argc,
+ argv,
+ PCA_CAN_VIEW | PCA_CAN_TIME | PCA_TIME_UNIT,
+ NFILE,
+ fnm,
+ asize(pa),
+ pa,
+ asize(desc),
+ desc,
+ 0,
+ nullptr,
+ &oenv))
{
return 0;
}
if (opt2bSet("-v", NFILE, fnm))
{
- outv = xvgropen(opt2fn("-v", NFILE, fnm), "Principal components",
- output_env_get_xvgr_tlabel(oenv), "(nm)", oenv);
+ outv = xvgropen(opt2fn("-v", NFILE, fnm),
+ "Principal components",
+ output_env_get_xvgr_tlabel(oenv),
+ "(nm)",
+ oenv);
snew(legp, DIM * DIM);
for (d = 0; d < DIM; d++)
{
if (opt2bSet("-p", NFILE, fnm))
{
- outp = xvgropen(opt2fn("-p", NFILE, fnm), "Persistence length",
- output_env_get_xvgr_tlabel(oenv), "bonds", oenv);
+ outp = xvgropen(opt2fn("-p", NFILE, fnm),
+ "Persistence length",
+ output_env_get_xvgr_tlabel(oenv),
+ "bonds",
+ oenv);
snew(bond, nat_max - 1);
snew(sum_inp, nat_min / 2);
snew(ninp, nat_min / 2);
if (opt2bSet("-i", NFILE, fnm))
{
- outi = xvgropen(opt2fn("-i", NFILE, fnm), "Internal distances", "n",
- "<R\\S2\\N(n)>/n (nm\\S2\\N)", oenv);
- i = index[molind[1] - 1] - index[molind[0]]; /* Length of polymer -1 */
+ outi = xvgropen(
+ opt2fn("-i", NFILE, fnm), "Internal distances", "n", "<R\\S2\\N(n)>/n (nm\\S2\\N)", oenv);
+ i = index[molind[1] - 1] - index[molind[0]]; /* Length of polymer -1 */
snew(intd, i);
}
else
gyro_eigen(gyr_all, eig, eigv, ord);
- fprintf(out, "%10.3f %8.4f %8.4f %8.4f %8.4f %8.4f", t * output_env_get_time_factor(oenv),
- std::sqrt(sum_eed2), sqrt(sum_gyro), std::sqrt(eig[ord[0]]), std::sqrt(eig[ord[1]]),
+ fprintf(out,
+ "%10.3f %8.4f %8.4f %8.4f %8.4f %8.4f",
+ t * output_env_get_time_factor(oenv),
+ std::sqrt(sum_eed2),
+ sqrt(sum_gyro),
+ std::sqrt(eig[ord[0]]),
+ std::sqrt(eig[ord[1]]),
std::sqrt(eig[ord[2]]));
if (bPC)
{