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corret strmatch() semantics and restore strcmp() in extract function

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This commit is contained in:
Axel Kohlmeyer
2020-09-28 13:49:38 -04:00
parent c217c8df24
commit 3b1d07225d
1 changed files with 7 additions and 7 deletions
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14
src/USER-DRUDE/pair_coul_tt.cpp
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@ -160,7 +160,7 @@ void PairCoulTT::compute(int eflag, int vflag)
if (drudetype[type[i]] == CORE_TYPE && drudetype[type[j]] == CORE_TYPE) if (drudetype[type[i]] == CORE_TYPE && drudetype[type[j]] == CORE_TYPE)
dcoul = qqrd2e * ( -(q[i]+q[di])*q[dj] - q[di]*(q[j]+q[dj]) ) * scale[itype][jtype] * rinv; dcoul = qqrd2e * ( -(q[i]+q[di])*q[dj] - q[di]*(q[j]+q[dj]) ) * scale[itype][jtype] * rinv;
else else
dcoul = qqrd2e * qi * qj *scale[itype][jtype] * rinv; dcoul = qqrd2e * qi * qj *scale[itype][jtype] * rinv;
factor_f = (-beta*gamma + r*betaprime*gamma + r*beta*gammaprime)*factor_coul; factor_f = (-beta*gamma + r*betaprime*gamma + r*beta*gammaprime)*factor_coul;
if(eflag) factor_e = - beta*gamma*factor_coul; if(eflag) factor_e = - beta*gamma*factor_coul;
@ -174,7 +174,7 @@ void PairCoulTT::compute(int eflag, int vflag)
f[j][1] -= dely*fpair; f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair; f[j][2] -= delz*fpair;
} }
if (eflag) if (eflag)
ecoul = factor_e * dcoul; ecoul = factor_e * dcoul;
@ -286,7 +286,7 @@ void PairCoulTT::init_style()
error->all(FLERR,"Pair style coul/tt requires atom attribute q"); error->all(FLERR,"Pair style coul/tt requires atom attribute q");
int ifix; int ifix;
for (ifix = 0; ifix < modify->nfix; ifix++) for (ifix = 0; ifix < modify->nfix; ifix++)
if (utils::strmatch(modify->fix[ifix]->style,"drude") == 0) break; if (utils::strmatch(modify->fix[ifix]->style,"^drude")) break;
if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude"); if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude");
fix_drude = (FixDrude *) modify->fix[ifix]; fix_drude = (FixDrude *) modify->fix[ifix];
@ -438,9 +438,9 @@ double PairCoulTT::single(int i, int j, int itype, int jtype,
void *PairCoulTT::extract(const char *str, int &dim) void *PairCoulTT::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (utils::strmatch(str,"scale") == 0) return (void *) scale; if (strcmp(str,"scale") == 0) return (void *) scale;
if (utils::strmatch(str,"b") == 0) return (void *) b; if (strcmp(str,"b") == 0) return (void *) b;
if (utils::strmatch(str,"c") == 0) return (void *) c; if (strcmp(str,"c") == 0) return (void *) c;
if (utils::strmatch(str,"ntt") == 0) return (void *) ntt; if (strcmp(str,"ntt") == 0) return (void *) ntt;
return nullptr; return nullptr;
} }