diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 2a0d65b642..07d526ba31 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -1143,10 +1143,14 @@ void AtomVecSMD::pack_data(double **buf) { buf[i][7] = x[i][0]; buf[i][8] = x[i][1]; buf[i][9] = x[i][2]; + + buf[i][10] = x0[i][0]; + buf[i][11] = x0[i][1]; + buf[i][12] = x0[i][2]; - buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d; - buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + buf[i][13] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][14] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][15] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; } } @@ -1167,9 +1171,9 @@ void AtomVecSMD::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) fprintf(fp, TAGINT_FORMAT - " %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i, + " %d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (tagint) ubuf(buf[i][0]).i, (int) ubuf(buf[i][1]).i, (int) ubuf(buf[i][2]).i, buf[i][3], buf[i][4], buf[i][5], buf[i][6], buf[i][7], buf[i][8], - buf[i][9], (int) ubuf(buf[i][7]).i, (int) ubuf(buf[i][8]).i, (int) ubuf(buf[i][9]).i); + buf[i][9], buf[i][10], buf[i][11], buf[i][12]); } /* ----------------------------------------------------------------------