ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update bond_gaussian.cpp

Browse Source 
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
Download Patch File Download Diff File Expand all files Collapse all files

17
src/USER-MISC/bond_gaussian.cpp
View File

@ -89,12 +89,12 @@ void BondGaussian::compute(int eflag, int vflag)
sum_g_i = 0.0; sum_g_i = 0.0;
sum_numerator = 0.0; sum_numerator = 0.0;
for (int i = 0; i < nterms[type]; i++) { for (int i = 0; i < nterms[type]; i++) {
dr = r - this->r0[type][i]; dr = r - r0[type][i];
prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2)));
exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); exponent = -2*dr*dr/(width[type][i]*width[type][i]);
g_i = prefactor*exp(exponent); g_i = prefactor*exp(exponent);
sum_g_i += g_i; 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 // 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_g_i = 0.0;
double sum_numerator = 0.0; double sum_numerator = 0.0;
for (int i = 0; i < nterms[type]; i++) { for (int i = 0; i < nterms[type]; i++) {
double dr = r - this->r0[type][i]; double dr = r - r0[type][i];
double prefactor = (this->alpha[type][i]/(this->width[type][i]*sqrt(MY_PI2))); double prefactor = (alpha[type][i]/(width[type][i]*sqrt(MY_PI2)));
double exponent = -2*dr*dr/(this->width[type][i]*this->width[type][i]); double exponent = -2*dr*dr/(width[type][i]*width[type][i]);
double g_i = prefactor*exp(exponent); double g_i = prefactor*exp(exponent);
sum_g_i += g_i; 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; 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); return -(force->boltz*bond_temperature[type])*log(sum_g_i);