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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5942 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-14 19:23:11 +00:00
parent a043191781
commit 85b537f0c6
2 changed files with 16 additions and 16 deletions
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15
src/ASPHERE/pair_gayberne.cpp
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@ -339,17 +339,18 @@ void PairGayBerne::init_style()
// per-type shape precalculations
// require that atom shapes are identical within each type
// if shape = 0 for point particle, set shape = 1 as required by Gay-Berne
for (int i = 1; i <= atom->ntypes; i++) {
if (!atom->shape_consistency(i,shape1[i][0],shape1[i][1],shape1[i][2]))
error->all("Pair gayberne requires atoms with same type have same shape");
if (setwell[i]) {
shape2[i][0] = shape1[i][0]*shape1[i][0];
shape2[i][1] = shape1[i][1]*shape1[i][1];
shape2[i][2] = shape1[i][2]*shape1[i][2];
lshape[i] = (shape1[i][0]*shape1[i][1]+shape1[i][2]*shape1[i][2]) *
sqrt(shape1[i][0]*shape1[i][1]);
}
if (shape1[i][0] == 0.0)
shape1[i][0] = shape1[i][1] = shape1[i][2] = 1.0;
shape2[i][0] = shape1[i][0]*shape1[i][0];
shape2[i][1] = shape1[i][1]*shape1[i][1];
shape2[i][2] = shape1[i][2]*shape1[i][2];
lshape[i] = (shape1[i][0]*shape1[i][1]+shape1[i][2]*shape1[i][2]) *
sqrt(shape1[i][0]*shape1[i][1]);
}
}

17
src/GPU/pair_gayberne_gpu.cpp
View File

@ -139,17 +139,18 @@ void PairGayBerneGPU::init_style()
// per-type shape precalculations
// require that atom shapes are identical within each type
// if shape = 0 for point particle, set shape = 1 as required by Gay-Berne
for (int i = 1; i <= atom->ntypes; i++) {
if (!atom->shape_consistency(i,shape1[i][0],shape1[i][1],shape1[i][2]))
error->all("Pair gayberne requires atoms with same type have same shape");
if (setwell[i]) {
shape2[i][0] = shape1[i][0]*shape1[i][0];
shape2[i][1] = shape1[i][1]*shape1[i][1];
shape2[i][2] = shape1[i][2]*shape1[i][2];
lshape[i] = (shape1[i][0]*shape1[i][1]+shape1[i][2]*shape1[i][2]) *
sqrt(shape1[i][0]*shape1[i][1]);
}
if (shape1[i][0] == 0.0)
shape1[i][0] = shape1[i][1] = shape1[i][2] = 1.0;
shape2[i][0] = shape1[i][0]*shape1[i][0];
shape2[i][1] = shape1[i][1]*shape1[i][1];
shape2[i][2] = shape1[i][2]*shape1[i][2];
lshape[i] = (shape1[i][0]*shape1[i][1]+shape1[i][2]*shape1[i][2]) *
sqrt(shape1[i][0]*shape1[i][1]);
}
// Repeat cutsq calculation because done after call to init_style
@ -452,5 +453,3 @@ void PairGayBerneGPU::cpu_compute(int *nbors, int start, int eflag, int vflag)
}
}
}