ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@849 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-09-12 17:08:11 +00:00
parent 570e54f1e7
commit 3d24b55520
1 changed files with 11 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
src/lattice.cpp
View File

@ -390,24 +390,27 @@ void Lattice::setup_transform()
// rotaterow = 3x3 matrix with normalized orient vectors as rows // rotaterow = 3x3 matrix with normalized orient vectors as rows
length = sqrt(orientx[0]*orientx[0] + orientx[1]*orientx[1] + int lensq = orientx[0]*orientx[0] + orientx[1]*orientx[1] +
orientx[2]*orientx[2]); orientx[2]*orientx[2];
length = sqrt((double) lensq);
if (length == 0.0) error->all("Zero-length lattice orient vector"); if (length == 0.0) error->all("Zero-length lattice orient vector");
rotaterow[0][0] = orientx[0] / length; rotaterow[0][0] = orientx[0] / length;
rotaterow[0][1] = orientx[1] / length; rotaterow[0][1] = orientx[1] / length;
rotaterow[0][2] = orientx[2] / length; rotaterow[0][2] = orientx[2] / length;
length = sqrt(orienty[0]*orienty[0] + orienty[1]*orienty[1] + lensq = orienty[0]*orienty[0] + orienty[1]*orienty[1] +
orienty[2]*orienty[2]); orienty[2]*orienty[2];
length = sqrt((double) lensq);
if (length == 0.0) error->all("Zero-length lattice orient vector"); if (length == 0.0) error->all("Zero-length lattice orient vector");
rotaterow[1][0] = orienty[0] / length; rotaterow[1][0] = orienty[0] / length;
rotaterow[1][1] = orienty[1] / length; rotaterow[1][1] = orienty[1] / length;
rotaterow[1][2] = orienty[2] / length; rotaterow[1][2] = orienty[2] / length;
length = sqrt(orientz[0]*orientz[0] + orientz[1]*orientz[1] + lensq = orientz[0]*orientz[0] + orientz[1]*orientz[1] +
orientz[2]*orientz[2]); orientz[2]*orientz[2];
length = sqrt((double) lensq);
if (length == 0.0) error->all("Zero-length lattice orient vector"); if (length == 0.0) error->all("Zero-length lattice orient vector");
rotaterow[2][0] = orientz[0] / length; rotaterow[2][0] = orientz[0] / length;