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delay part of the variable.cpp refactoring until we have better unit testing for it.

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This commit is contained in:
Axel Kohlmeyer
2021-04-23 16:50:35 -04:00
parent f47333bebf
commit 99fa6ed4b4
2 changed files with 13 additions and 13 deletions
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20
src/KSPACE/pair_buck_long_coul_long.cpp
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@ -563,9 +563,9 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej];
if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej];
} else { //special case
double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej];
double fc = special_lj[ni], t = rn*(1.0-fc);
force_buck = fc*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej];
if (eflag) evdwl = fc*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej];
}
}
} else { // cut
@ -574,10 +574,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
if (eflag) evdwl = expr*buckai[typej] -
rn*buckci[typej]-offseti[typej];
} else { // special case
double f = special_lj[ni];
force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]);
double fc = special_lj[ni];
force_buck = fc*(r*expr*buck1i[typej]-rn*buck2i[typej]);
if (eflag)
evdwl = f*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]);
evdwl = fc*(expr*buckai[typej]-rn*buckci[typej]-offseti[typej]);
}
}
}
@ -586,10 +586,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
fpair = (force_coul+force_buck)*r2inv;
if (newton_pair || j < nlocal) {
double *fj = f0+(j+(j<<1)), f;
fi[0] += f = d[0]*fpair; fj[0] -= f;
fi[1] += f = d[1]*fpair; fj[1] -= f;
fi[2] += f = d[2]*fpair; fj[2] -= f;
double *fj = f0+(j+(j<<1)), fp;
fi[0] += fp = d[0]*fpair; fj[0] -= fp;
fi[1] += fp = d[1]*fpair; fj[1] -= fp;
fi[2] += fp = d[2]*fpair; fj[2] -= fp;
}
else {
fi[0] += d[0]*fpair;

6
src/variable.cpp
View File

@ -4109,7 +4109,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
Fix *fix = nullptr;
int index,nvec,nstride;
char *ptr1,*ptr2;
ivar = -1;
int ivar = -1;
// argument is compute
@ -4387,7 +4387,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (narg != 1)
print_var_error(FLERR,"Invalid special function in variable formula",ivar);
ivar = find(args[0]);
int ivar = find(args[0]);
if (ivar < 0) {
std::string mesg = "Variable ID '";
mesg += args[0];
@ -4399,7 +4399,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
// save value in tree or on argstack
if (style[ivar] == SCALARFILE) {
value = atof(data[ivar][0]);
double value = atof(data[ivar][0]);
int done = reader[ivar]->read_scalar(data[ivar][0]);
if (done) remove(ivar);