ICODE-ADC/lammps
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code cleanup

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This commit is contained in:
Steve Plimpton
2023-09-02 18:45:37 -06:00
parent 8c3ab47fd6
commit 57f6526e53
6 changed files with 59 additions and 79 deletions
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8
src/create_box.cpp
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@ -96,7 +96,7 @@ void CreateBox::command(int narg, char **arg)
// setup general triclinic box (with no region)
// read next box extent arguments to create ABC edge vectors + origin
// set_general_triclinic() converts
// setup_general_triclinic() converts
// ABC edge vectors + origin to restricted triclinic
} else if (triclinic_general) {
@ -117,7 +117,7 @@ void CreateBox::command(int narg, char **arg)
// use lattice2box() to generate origin and ABC vectors
// origin = abc lo
// ABC vector = hi in one dim - orign
// ABC vectors = hi in one dim - orign
double avec[3],bvec[3],cvec[3],origin[3];
double px,py,pz;
@ -129,12 +129,10 @@ void CreateBox::command(int narg, char **arg)
origin[2] = pz;
px = ahi; py = blo; pz = clo;
printf("CB PXYZ %g %g %g\n",px,py,pz);
domain->lattice->lattice2box(px,py,pz);
avec[0] = px - origin[0];
avec[1] = py - origin[1];
avec[2] = pz - origin[2];
printf("CB AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
px = alo; py = bhi; pz = clo;
domain->lattice->lattice2box(px,py,pz);
@ -150,7 +148,7 @@ void CreateBox::command(int narg, char **arg)
// setup general triclinic box within Domain
domain->set_general_triclinic(avec,bvec,cvec,origin);
domain->setup_general_triclinic(avec,bvec,cvec,origin);
}
// if molecular, zero out topology info