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make using energy and potential keyword at the same time an error

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This commit is contained in:
Axel Kohlmeyer
2023-05-31 13:20:35 -04:00
parent 01b481ec4f
commit c0602b6500
1 changed files with 10 additions and 8 deletions
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18
src/fix_efield.cpp
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@ -58,7 +58,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
virial_global_flag = virial_peratom_flag = 1; virial_global_flag = virial_peratom_flag = 1;
qe2f = force->qe2f; qe2f = force->qe2f;
xstr = ystr = zstr = nullptr; xstyle = ystyle = zstyle = estyle = pstyle = NONE;
if (utils::strmatch(arg[3], "^v_")) { if (utils::strmatch(arg[3], "^v_")) {
xstr = utils::strdup(arg[3] + 2); xstr = utils::strdup(arg[3] + 2);
@ -113,6 +113,9 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
} }
} }
if (estr && pstr)
error->all(FLERR, "Must not use energy and potential keywords at the same time with fix efield");
force_flag = 0; force_flag = 0;
fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
@ -174,6 +177,7 @@ void FixEfield::init()
else else
error->all(FLERR, "Variable {} for x-field in fix {} is invalid style", xstr, style); error->all(FLERR, "Variable {} for x-field in fix {} is invalid style", xstr, style);
} }
if (ystr) { if (ystr) {
yvar = input->variable->find(ystr); yvar = input->variable->find(ystr);
if (yvar < 0) error->all(FLERR, "Variable {} for y-field in fix {} does not exist", ystr, style); if (yvar < 0) error->all(FLERR, "Variable {} for y-field in fix {} does not exist", ystr, style);
@ -184,6 +188,7 @@ void FixEfield::init()
else else
error->all(FLERR, "Variable {} for y-field in fix {} is invalid style", ystr, style); error->all(FLERR, "Variable {} for y-field in fix {} is invalid style", ystr, style);
} }
if (zstr) { if (zstr) {
zvar = input->variable->find(zstr); zvar = input->variable->find(zstr);
if (zvar < 0) error->all(FLERR, "Variable {} for z-field in fix {} does not exist", zstr, style); if (zvar < 0) error->all(FLERR, "Variable {} for z-field in fix {} does not exist", zstr, style);
@ -194,6 +199,7 @@ void FixEfield::init()
else else
error->all(FLERR, "Variable {} for z-field in fix {} is invalid style", zstr, style); error->all(FLERR, "Variable {} for z-field in fix {} is invalid style", zstr, style);
} }
if (estr) { if (estr) {
evar = input->variable->find(estr); evar = input->variable->find(estr);
if (evar < 0) error->all(FLERR, "Variable {} for energy in fix {} does not exist", estr, style); if (evar < 0) error->all(FLERR, "Variable {} for energy in fix {} does not exist", estr, style);
@ -201,8 +207,8 @@ void FixEfield::init()
estyle = ATOM; estyle = ATOM;
else else
error->all(FLERR, "Variable {} for energy in fix {} must be atom-style", estr, style); error->all(FLERR, "Variable {} for energy in fix {} must be atom-style", estr, style);
} else }
estyle = NONE;
if (pstr) { if (pstr) {
pvar = input->variable->find(pstr); pvar = input->variable->find(pstr);
if (pvar < 0) error->all(FLERR, "Variable {} for potential in fix {} does not exist", pstr, style); if (pvar < 0) error->all(FLERR, "Variable {} for potential in fix {} does not exist", pstr, style);
@ -210,11 +216,7 @@ void FixEfield::init()
pstyle = ATOM; pstyle = ATOM;
else else
error->all(FLERR, "Variable {} for potential in fix {} must be atom-style", pstr, style); error->all(FLERR, "Variable {} for potential in fix {} must be atom-style", pstr, style);
if (estyle != NONE) }
error->warning(FLERR, "fix {} will ignore variable {} for energy "
"because atom-style potential has been specified", estr, style);
} else
pstyle = NONE;
// set index and check validity of region // set index and check validity of region