Change-Id: Id536a42c2f5cf043a48baa5ee2d7822b48353e27
top->idef.cmap_grid = new gmx_cmap_t;
*top->idef.cmap_grid = top_global.ffparams.cmap_grid;
- top->idef.ilsort = ilsortUNKNOWN;
+ top->idef.ilsort = ilsortUNKNOWN;
top->useInDomainDecomp_ = true;
}
init5(ntop);
}
- t_inputrec irInstance;
- t_inputrec *ir = &irInstance;
+ t_inputrec irInstance;
+ t_inputrec *ir = &irInstance;
gmx::TopologyInformation topInfo;
topInfo.fillFromInputFile(ftp2fn(efTPR, NFILE, fnm));
- int ntopatoms = topInfo.mtop()->natoms;
- AtomsDataPtr atoms;
+ int ntopatoms = topInfo.mtop()->natoms;
+ AtomsDataPtr atoms;
bPDB = opt2bSet("-q", NFILE, fnm);
if (bPDB)
{
do_enxnms(fp, &nre, &enm);
free_enxnms(nre, enm);
- t_inputrec irInstance;
- t_inputrec *ir = &irInstance;
+ t_inputrec irInstance;
+ t_inputrec *ir = &irInstance;
init_enxframe(&fr);
gmx::TopologyInformation topInfo;
if (!bDisRe)