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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/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
// setup_general_triclinic() converts
// define_general_triclinic() converts
// ABC edge vectors + origin to restricted triclinic
} else if (triclinic_general) {
@ -146,9 +146,9 @@ void CreateBox::command(int narg, char **arg)
cvec[1] = py - origin[1];
cvec[2] = pz - origin[2];
// setup general triclinic box within Domain
// define general triclinic box within Domain
domain->setup_general_triclinic(avec,bvec,cvec,origin);
domain->define_general_triclinic(avec,bvec,cvec,origin);
}
// if molecular, zero out topology info