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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_restart.cpp
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@ -448,6 +448,12 @@ void WriteRestart::header()
write_double(XZ,domain->xz);
write_double(YZ,domain->yz);
write_int(TRICLINIC_GENERAL,domain->triclinic_general);
if (domain->triclinic_general) {
write_double_vec(ROTATE_G2R,9,&domain->rotate_g2r[0][0]);
write_double_vec(ROTATE_R2G,9,&domain->rotate_r2g[0][0]);
}
write_double_vec(SPECIAL_LJ,3,&force->special_lj[1]);
write_double_vec(SPECIAL_COUL,3,&force->special_coul[1]);