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we can use error->all() and also check the coordinate conversion for valid data

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Axel Kohlmeyer
2020-03-17 16:53:22 -04:00
parent a7d2847140
commit dae2bce6b0
1 changed files with 7 additions and 7 deletions
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14
src/atom.cpp
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@ -977,19 +977,19 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
int imy = 0; int imy = 0;
int imz = 0; int imz = 0;
if (imageflag) { if (imageflag) {
imx = utils::inumeric(FLERR,values[iptr],true,lmp); imx = utils::inumeric(FLERR,values[iptr],false,lmp);
imy = utils::inumeric(FLERR,values[iptr+1],true,lmp); imy = utils::inumeric(FLERR,values[iptr+1],false,lmp);
imz = utils::inumeric(FLERR,values[iptr+2],true,lmp); imz = utils::inumeric(FLERR,values[iptr+2],false,lmp);
if ((domain->dimension == 2) && (imz != 0)) if ((domain->dimension == 2) && (imz != 0))
error->one(FLERR,"Z-direction image flag must be 0 for 2d-systems"); error->all(FLERR,"Z-direction image flag must be 0 for 2d-systems");
} }
imagedata = ((imageint) (imx + IMGMAX) & IMGMASK) | imagedata = ((imageint) (imx + IMGMAX) & IMGMASK) |
(((imageint) (imy + IMGMAX) & IMGMASK) << IMGBITS) | (((imageint) (imy + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (imz + IMGMAX) & IMGMASK) << IMG2BITS); (((imageint) (imz + IMGMAX) & IMGMASK) << IMG2BITS);
xdata[0] = atof(values[xptr]); xdata[0] = utils::numeric(FLERR,values[xptr],false,lmp);
xdata[1] = atof(values[xptr+1]); xdata[1] = utils::numeric(FLERR,values[xptr+1],false,lmp);
xdata[2] = atof(values[xptr+2]); xdata[2] = utils::numeric(FLERR,values[xptr+2],false,lmp);
if (shiftflag) { if (shiftflag) {
xdata[0] += shift[0]; xdata[0] += shift[0];
xdata[1] += shift[1]; xdata[1] += shift[1];