X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxana%2Fgmx_lie.cpp;fp=src%2Fgromacs%2Fgmxana%2Fgmx_lie.c;h=c5fb1dd3160b53db08d8e21679ecda4c3d44f9a1;hb=c3f2d46e4047f0c465f7234b3784a2fa6f02a065;hp=8407637a6aa7fbb74ef53e4bd2b44513815a72d2;hpb=0595b4a4c763a0bc574658992081abf8b0abc3fe;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxana/gmx_lie.c b/src/gromacs/gmxana/gmx_lie.cpp similarity index 93% rename from src/gromacs/gmxana/gmx_lie.c rename to src/gromacs/gmxana/gmx_lie.cpp index 8407637a6a..c5fb1dd316 100644 --- a/src/gromacs/gmxana/gmx_lie.c +++ b/src/gromacs/gmxana/gmx_lie.cpp @@ -36,10 +36,10 @@ */ #include "gmxpre.h" -#include -#include -#include -#include +#include +#include +#include +#include #include "gromacs/commandline/pargs.h" #include "gromacs/fileio/enxio.h" @@ -70,7 +70,7 @@ static t_liedata *analyze_names(int nre, gmx_enxnm_t *names, const char *ligand) /* Skip until we come to pressure */ for (i = 0; (i < F_NRE); i++) { - if (strcmp(names[i].name, interaction_function[F_PRES].longname) == 0) + if (std::strcmp(names[i].name, interaction_function[F_PRES].longname) == 0) { break; } @@ -81,16 +81,16 @@ static t_liedata *analyze_names(int nre, gmx_enxnm_t *names, const char *ligand) snew(ld, 1); for (; (i < nre); i++) { - if ((strstr(names[i].name, ligand) != NULL) && - (strstr(names[i].name, self) == NULL)) + if ((std::strstr(names[i].name, ligand) != NULL) && + (std::strstr(names[i].name, self) == NULL)) { - if (strstr(names[i].name, "LJ") != NULL) + if (std::strstr(names[i].name, "LJ") != NULL) { ld->nlj++; srenew(ld->lj, ld->nlj); ld->lj[ld->nlj-1] = i; } - else if (strstr(names[i].name, "Coul") != NULL) + else if (std::strstr(names[i].name, "Coul") != NULL) { ld->nqq++; srenew(ld->qq, ld->nqq); @@ -166,7 +166,6 @@ int gmx_lie(int argc, char *argv[]) FILE *out; int nre, nframes = 0, ct = 0; ener_file_t fp; - gmx_bool bCont; t_liedata *ld; gmx_enxnm_t *enm = NULL; t_enxframe *fr; @@ -213,7 +212,7 @@ int gmx_lie(int argc, char *argv[]) if (nframes > 0) { printf("DGbind = %.3f (%.3f)\n", lieaver/nframes, - sqrt(lieav2/nframes-sqr(lieaver/nframes))); + std::sqrt(lieav2/nframes-sqr(lieaver/nframes))); } do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy");