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only allow "lj" and "real" units for now

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This commit is contained in:
Axel Kohlmeyer
2022-04-14 16:43:59 -04:00
parent 4380ed23d1
commit 81e203b5fa
2 changed files with 6 additions and 2 deletions
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2
src/DIELECTRIC/fix_polarize_bem_gmres.cpp
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@ -289,6 +289,8 @@ void FixPolarizeBEMGMRES::setup(int /*vflag*/)
epsilon0e2q = 1.0; epsilon0e2q = 1.0;
if (strcmp(update->unit_style, "real") == 0) if (strcmp(update->unit_style, "real") == 0)
epsilon0e2q = 0.0795776 / force->qqrd2e; epsilon0e2q = 0.0795776 / force->qqrd2e;
else if (strcmp(update->unit_style, "lj") != 0)
error->all(FLERR, "Only unit styles 'real' and 'lj' are supported");
first = 1; first = 1;
compute_induced_charges(); compute_induced_charges();

2
src/DIELECTRIC/fix_polarize_bem_icc.cpp
View File

@ -195,6 +195,8 @@ void FixPolarizeBEMICC::setup(int /*vflag*/)
epsilon0e2q = 1.0; epsilon0e2q = 1.0;
if (strcmp(update->unit_style, "real") == 0) if (strcmp(update->unit_style, "real") == 0)
epsilon0e2q = 0.0795776 / force->qqrd2e; epsilon0e2q = 0.0795776 / force->qqrd2e;
else if (strcmp(update->unit_style, "lj") != 0)
error->all(FLERR, "Only unit styles 'lj' and 'real' are supported");
compute_induced_charges(); compute_induced_charges();
} }