Unverified Commit 91272e76 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

output endpoint gradient for some angle tabulations

parent 0f6e9630

unittest/force-styles/tests/angle_table.txt

+2 −2
Original line number Diff line number Diff line 
# generated by gen_angle.py



harmonic_1

N 73 EQ 110.1

N 73 FP 0.0456926 0.0456926 EQ 110.1



1 0 276.943155662151 5.03075668777749

2 2.5 264.509053358232 4.91652515535748
@@ -78,7 +78,7 @@ N 73 EQ 110.1 
73 180 111.627281943904 -3.19391364646364



harmonic_2

N 73 EQ 111

N 73 FP 0.0274156 0.0274156 EQ 111



1 0 168.893605313642 3.04312802366922

2 2.5 161.371458903784 2.97458910421721

unittest/force-styles/tests/gen_angle_table.py

+5 −1
Original line number Diff line number Diff line
@@ -16,7 +16,11 @@ fac = 180.0/num 


for i in [1,2,3,4]:

    fp.write("\nharmonic_%d\n" % i)

    if i > 2:

      fp.write("N %d EQ %g\n\n" % (num+1,theta0[i]))

    else:

      grad=2.0*k[i]*M_PI/180.0*M_PI/180.0

      fp.write("N %d FP %g %g EQ %g\n\n" % (num+1,grad, grad, theta0[i]))



    for j in range(num+1):

        theta = fac*j

CRA Git | Maintained and supported by SUSTech CRA and CCSE