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work on create_atoms command

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This commit is contained in:
Steve Plimpton
2023-09-01 14:38:22 -06:00
parent 7462439b5d
commit 817a16b48c
5 changed files with 90 additions and 23 deletions
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13
src/create_box.cpp
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@ -115,8 +115,10 @@ void CreateBox::command(int narg, char **arg)
double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
iarg += 6;
// use lattice2box() to generate avec, bvec, cvec and origin
// use lattice2box() to generate origin and ABC vectors
// origin = abc lo
// ABC vector = hi in one dim - orign
double avec[3],bvec[3],cvec[3],origin[3];
double px,py,pz;
@ -144,12 +146,7 @@ void CreateBox::command(int narg, char **arg)
cvec[1] = py - origin[1];
cvec[2] = pz - origin[2];
printf("ORIGIN %g %g %g\n",origin[0],origin[1],origin[2]);
printf("AVEC %g %g %g\n",avec[0],avec[1],avec[2]);
printf("BVEC %g %g %g\n",bvec[0],bvec[1],bvec[2]);
printf("CVEC %g %g %g\n",cvec[0],cvec[1],cvec[2]);
// setup general triclinic box in Domain
// setup general triclinic box within Domain
domain->set_general_triclinic(avec,bvec,cvec,origin);
}