diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 7e1528a5f3..84a1dafb27 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -578,7 +578,7 @@ void AngleTable::spline(double *x, double *y, int n, double p,qn,sig,un; double *u = new double[n]; - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; + if (yp1 > 0.99e300) y2[0] = u[0] = 0.0; else { y2[0] = -0.5; u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); @@ -590,7 +590,7 @@ void AngleTable::spline(double *x, double *y, int n, u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; } - if (ypn > 0.99e30) qn = un = 0.0; + if (ypn > 0.99e300) qn = un = 0.0; else { qn = 0.5; un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 0a17873f7c..58c07b5aea 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -541,7 +541,7 @@ void BondTable::spline(double *x, double *y, int n, double p,qn,sig,un; double *u = new double[n]; - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; + if (yp1 > 0.99e300) y2[0] = u[0] = 0.0; else { y2[0] = -0.5; u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); @@ -553,7 +553,7 @@ void BondTable::spline(double *x, double *y, int n, u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; } - if (ypn > 0.99e30) qn = un = 0.0; + if (ypn > 0.99e300) qn = un = 0.0; else { qn = 0.5; un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2]));