X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxana%2Fgmx_mk_angndx.cpp;fp=src%2Fgromacs%2Fgmxana%2Fgmx_mk_angndx.c;h=b435bcb3b0ac99d22960b313f6f6767625be1c28;hb=c3f2d46e4047f0c465f7234b3784a2fa6f02a065;hp=048d7452fa013cf7a8737b9c4a8fde44ae882c4f;hpb=0595b4a4c763a0bc574658992081abf8b0abc3fe;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxana/gmx_mk_angndx.c b/src/gromacs/gmxana/gmx_mk_angndx.cpp similarity index 97% rename from src/gromacs/gmxana/gmx_mk_angndx.c rename to src/gromacs/gmxana/gmx_mk_angndx.cpp index 048d7452fa..b435bcb3b0 100644 --- a/src/gromacs/gmxana/gmx_mk_angndx.c +++ b/src/gromacs/gmxana/gmx_mk_angndx.cpp @@ -36,15 +36,17 @@ */ #include "gmxpre.h" -#include +#include #include "gromacs/commandline/pargs.h" #include "gromacs/fileio/trxio.h" +#include "gromacs/gmxana/gmx_ana.h" #include "gromacs/legacyheaders/macros.h" #include "gromacs/legacyheaders/typedefs.h" #include "gromacs/utility/cstringutil.h" #include "gromacs/utility/fatalerror.h" #include "gromacs/utility/futil.h" +#include "gromacs/utility/gmxassert.h" #include "gromacs/utility/smalloc.h" static int calc_ntype(int nft, int *ft, t_idef *idef) @@ -178,7 +180,7 @@ static void fill_ang(int nft, int *ft, int fac, { for (j = 0; j < fac; j++) { - if (atom[ia[1+j]].m < 1.5 && fabs(atom[ia[1+j]].q) < hq) + if (atom[ia[1+j]].m < 1.5 && std::abs(atom[ia[1+j]].q) < hq) { bUse = FALSE; } @@ -285,6 +287,7 @@ int gmx_mk_angndx(int argc, char *argv[]) return 0; } + GMX_RELEASE_ASSERT(opt[0] != 0, "Options inconsistency; opt[0] is NULL"); ft = select_ftype(opt[0], &nft, &mult);