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Update bond_gaussian.cpp

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removing "this->" construct  from source file
This commit is contained in:
Evangelos Voyiatzis
2020-10-23 09:20:59 +02:00
committed by GitHub
parent 91bf2e5983
commit 6c020f4cfa
1 changed files with 9 additions and 8 deletions
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17
src/USER-MISC/bond_gaussian.cpp
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@ -89,12 +89,12 @@ void BondGaussian::compute(int eflag, int vflag)
sum_g_i = 0.0;
sum_numerator = 0.0;
for (int i = 0; i < nterms[type]; i++) {
dr = r - this->r0[type][i];
prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2)));
exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]);
dr = r - r0[type][i];
prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2)));
exponent = -2*dr*dr/(width[type][i]*width[type][i]);
g_i = prefactor*exp(exponent);
sum_g_i += g_i;
sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]);
sum_numerator += g_i*dr/(width[type][i]*width[type][i]);
}
// force & energy
@ -272,14 +272,15 @@ double BondGaussian::single(int type, double rsq, int /*i*/, int /*j*/,
double sum_g_i = 0.0;
double sum_numerator = 0.0;
for (int i = 0; i < nterms[type]; i++) {
double dr = r - this->r0[type][i];
double prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2)));
double exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]);
double dr = r - r0[type][i];
double prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2)));
double exponent = -2*dr*dr/(width[type][i]*width[type][i]);
double g_i = prefactor*exp(exponent);
sum_g_i += g_i;
sum_numerator += g_i*dr/(this->width[type][i]*this->width[type][i]);
sum_numerator += g_i*dr/(width[type][i]*width[type][i]);
}
if (sum_g_i < SMALL) sum_g_i = SMALL;
if (r > 0.0) fforce = -4.0*(force->boltz*bond_temperature[type])*(sum_numerator/sum_g_i)/r;
return -(force->boltz*bond_temperature[type])*log(sum_g_i);