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replace tabs and remove trailing whitespace in lib folder with updated script

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This commit is contained in:
Axel Kohlmeyer
2021-08-22 20:45:24 -04:00
parent 30821b37e5
commit 92b5b159e5
311 changed files with 9176 additions and 9176 deletions
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18
lib/atc/CbLjSmoothLinear.h
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@ -23,20 +23,20 @@ namespace ATC
A (4.0*eps*pow(sig, 12)),
B (4.0*eps*pow(sig, 6)),
rcut(cutoff_radius)
{
{
ricut = 1.0/rcut;
r6icut = (ricut*ricut*ricut)*(ricut*ricut*ricut);
r6icut = (ricut*ricut*ricut)*(ricut*ricut*ricut);
phicut = r6icut*(A*r6icut - B);
dphicut = r6icut*ricut*(6.0*B - 12.0*A*r6icut);
dphicut = r6icut*ricut*(6.0*B - 12.0*A*r6icut);
}
//! Returns the cutoff readius of the LJ potential.
double cutoff_radius() const { return rcut; }
//! Returns the LJ energy between two interacting atoms (6,12).
double phi(const double &r) const
double phi(const double &r) const
{
const double r6i = 1.0/((r*r*r)*(r*r*r));
if (r < rcut) {
if (r < rcut) {
return (r6i*(A*r6i - B) - phicut - (r-rcut)*dphicut);
}
else {
@ -44,11 +44,11 @@ namespace ATC
}
}
//! Returns the first derivative of the LJ energy (7,13).
double phi_r(const double &r) const
double phi_r(const double &r) const
{
const double ri = 1.0/r;
const double r6i = (ri*ri*ri)*(ri*ri*ri);
if (r < rcut) {
if (r < rcut) {
return (r6i*ri*(6.0*B - 12.0*A*r6i) - dphicut);
}
else {
@ -56,7 +56,7 @@ namespace ATC
}
}
//! Returns the second derivative of the LJ energy (8,14).
double phi_rr(const double &r) const
double phi_rr(const double &r) const
{
const double r2i = 1.0/(r*r);
const double r6i = r2i*r2i*r2i;