ICODE-ADC/lammps
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add general triclinic options to dump custom

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This commit is contained in:
Steve Plimpton
2023-09-04 15:26:55 -06:00
parent 78fbdad59e
commit 1ed8dd6906
14 changed files with 461 additions and 77 deletions
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6
src/write_data.cpp
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@ -227,7 +227,7 @@ void WriteData::write(const std::string &file)
memory->create(xstore,nlocal,3,"write_data:xstore");
if (nlocal) memcpy(&xstore[0][0],&x[0][0],3*nlocal*sizeof(double));
for (int i = 0; i < nlocal; i++)
domain->restricted_to_general(x[i]);
domain->restricted_to_general_coords(x[i]);
}
if (natoms) atoms();
@ -335,8 +335,8 @@ void WriteData::header()
domain->avec[0],domain->avec[1],domain->avec[2],
domain->bvec[0],domain->bvec[1],domain->bvec[2],
domain->cvec[0],domain->cvec[1],domain->cvec[2]);
fmt::print(fp,"{} {} {} gtri origin\n",
domain->gtri_origin[0],domain->gtri_origin[1],domain->gtri_origin[2]);
fmt::print(fp,"{} {} {} abc origin\n",
domain->boxlo[0],domain->boxlo[1],domain->boxhi[2]);
}
}