v3_sub(&dist_ij,btom,&(atom[i]));
d_ij=v3_norm(&dist_ij);
if(d_ij<=S) {
+
+ S=;
+ R=;
+ A=;
+ lambda=;
+ B=;
+ mu=;
+
if(d_ij<=R) {
f_c=1.0;
df_c=0.0;
arg1=PI*(d_ij-R)/s_r;
f_c=0.5+0.5*cos(arg1);
df_c=-0.5*sin(arg1)*(PI/(s_r*d_ij));
+ f_r=A*exp(-lambda*d_ij);
+ f_a=-B*exp(-mu*d_ij);
}
}
else