*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2019, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
t_pbc pbc;
matrix A;
- FILE *fpaxis, *fpcenter, *fptilt, *fprotation;
- FILE *fpradius, *fprise, *fptwist;
- FILE *fptheta1, *fptheta2, *fptheta3;
- FILE* fpbending;
- int ePBC;
+ FILE * fpaxis, *fpcenter, *fptilt, *fprotation;
+ FILE * fpradius, *fprise, *fptwist;
+ FILE * fptheta1, *fptheta2, *fptheta3;
+ FILE* fpbending;
+ PbcType pbcType;
gmx_output_env_t* oenv;
gmx_rmpbc_t gpbc = nullptr;
return 0;
}
- top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC);
+ top = read_top(ftp2fn(efTPR, NFILE, fnm), &pbcType);
for (i = 0; i < 3; i++)
{
unitaxes[1][1] = 1;
unitaxes[2][2] = 1;
- gpbc = gmx_rmpbc_init(&top->idef, ePBC, natoms);
+ gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
do
{
/* initialisation for correct distance calculations */
- set_pbc(&pbc, ePBC, box);
+ set_pbc(&pbc, pbcType, box);
/* make molecules whole again */
gmx_rmpbc(gpbc, natoms, box, x);