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gmx_spatial_pbc.patch

Alexey Anikeenko, 04/14/2017 03:25 PM

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gmxana/gmx_spatial.cpp 2017-04-14 20:07:37.988999350 +0700
181 181
    get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nidxp, &indexp, &grpnmp);
182 182

  
183 183
    /* The first time we read data is a little special */
184
    natoms = read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
184
    read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
185
    natoms = fr.natoms;
185 186

  
186 187
    /* Memory Allocation */
187 188
    MINBIN[XX] = MAXBIN[XX] = fr.x[0][XX];