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lammps/test/02_commands/dihedral.table
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dihedral.table
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# --- Test using the "NOF" option ---
# The following table was generated using the following loop in python:
#from math import pi, sin, cos
#N=30
#for i in range(0,N):
# x = (360.0/N)*(i+1)-180.0
# print(str(i+1)+" "+str(x)+" "+str(2.0*sin(pi*x/180)-1.0*sin(3*(x-45)*pi/180)))
DIH_TEST_NOF
N 30 NOF
1 -168.0 -1.40351172223
2 -156.0 -1.70447981034
3 -144.0 -1.62956100432
4 -132.0 -1.32985518591
5 -120.0 -1.02494402638
6 -108.0 -0.914424691995
7 -96.0 -1.09803726655
8 -84.0 -1.535053291
9 -72.0 -2.05854749763
10 -60.0 -2.43915758876
11 -48.0 -2.47397799155
12 -36.0 -2.06657702877
13 -24.0 -1.26746378589
14 -12.0 -0.259388916595
15 0.0 0.707106781187
16 12.0 1.40351172223
17 24.0 1.70447981034
18 36.0 1.62956100432
19 48.0 1.32985518591
20 60.0 1.02494402638
21 72.0 0.914424691995
22 84.0 1.09803726655
23 96.0 1.535053291
24 108.0 2.05854749763
25 120.0 2.43915758876
26 132.0 2.47397799155
27 144.0 2.06657702877
28 156.0 1.26746378589
29 168.0 0.259388916595
30 180.0 -0.707106781187
# --- Test using degrees (degrees are default) ---
# The following table was generated using the following loop in python:
#from math import pi, sin, cos
#N=30
#for i in range(0,N):
# x = (360.0/N)*i-180.0
# print(str(i+1)+" "+str(x)+" "+str(2.0*sin(pi*x/180)-1.0*sin(3*(x-45)*pi/180))+" "+str(-1.0*(pi/180)*(2.0*cos(pi*x/180)-3.0*cos(3*(x-45)*pi/180))))
DIH_TEST_DEGREES
N 30 DEGREES
1 -180.0 -0.707106781187 0.0719306095245
2 -168.0 -1.40351172223 0.0423346818422
3 -156.0 -1.70447981034 0.00811786522531
4 -144.0 -1.62956100432 -0.0184129719987
5 -132.0 -1.32985518591 -0.0283581761672
6 -120.0 -1.02494402638 -0.0195707319647
7 -108.0 -0.914424691995 0.00259583855728
8 -96.0 -1.09803726655 0.0274196186718
9 -84.0 -1.535053291 0.0430042608194
10 -72.0 -2.05854749763 0.0409285125879
11 -60.0 -2.43915758876 0.0195707319647
12 -48.0 -2.47397799155 -0.015166174978
13 -36.0 -2.06657702877 -0.0520109074926
14 -24.0 -1.26746378589 -0.0785417447165
15 -12.0 -0.259388916595 -0.0858590329874
16 0.0 0.707106781187 -0.0719306095245
17 12.0 1.40351172223 -0.0423346818422
18 24.0 1.70447981034 -0.00811786522531
19 36.0 1.62956100432 0.0184129719986
20 48.0 1.32985518591 0.0283581761672
21 60.0 1.02494402638 0.0195707319647
22 72.0 0.914424691995 -0.00259583855728
23 84.0 1.09803726655 -0.0274196186718
24 96.0 1.535053291 -0.0430042608194
25 108.0 2.05854749763 -0.0409285125879
26 120.0 2.43915758876 -0.0195707319647
27 132.0 2.47397799155 0.015166174978
28 144.0 2.06657702877 0.0520109074926
29 156.0 1.26746378589 0.0785417447165
30 168.0 0.259388916595 0.0858590329874
# --- Test using radians ---
# The following table was generated using the following loop in python:
#from math import pi, sin, cos
#N=30
#for i in range(0,N):
# x = (2.0*pi/N)*i - pi/2.0
# print(str(i+1)+" "+str(x)+" "+str(2.0*sin(x)-1.0*sin(3.0*(x-pi/4)))+" "+str(-1.0*(2.0*cos(x)-3.0*cos(3.0*(x-pi/4)))))
DIH_TEST_RADIANS
N 30 RADIANS
1 -1.57079632679 -1.29289321881 2.12132034356
2 -1.36135681656 -1.79986073643 2.54724164015
3 -1.15191730632 -2.28108141502 1.85954628641
4 -0.942477796077 -2.50904051294 0.186400994634
5 -0.733038285838 -2.32594955331 -1.95559304608
6 -0.523598775598 -1.70710678119 -3.85337115113
7 -0.314159265359 -0.77446845379 -4.86517805438
8 -0.10471975512 0.244933573204 -4.6620633633
9 0.10471975512 1.10006345072 -3.35101528996
10 0.314159265359 1.60572232935 -1.43280963747
11 0.523598775598 1.70710678119 0.389269535991
12 0.733038285838 1.49469567776 1.47677537083
13 0.942477796077 1.16404348901 1.49744906798
14 1.15191730632 0.936084391097 0.548498213067
15 1.36135681656 0.968606860872 -0.885126776756
16 1.57079632679 1.29289321881 -2.12132034356
17 1.78023583703 1.79986073643 -2.54724164015
18 1.98967534727 2.28108141502 -1.85954628641
19 2.19911485751 2.50904051294 -0.186400994634
20 2.40855436775 2.32594955331 1.95559304608
21 2.61799387799 1.70710678119 3.85337115113
22 2.82743338823 0.77446845379 4.86517805438
23 3.03687289847 -0.244933573204 4.6620633633
24 3.24631240871 -1.10006345072 3.35101528996
25 3.45575191895 -1.60572232935 1.43280963747
26 3.66519142919 -1.70710678119 -0.389269535991
27 3.87463093943 -1.49469567776 -1.47677537083
28 4.08407044967 -1.16404348901 -1.49744906798
29 4.29350995991 -0.936084391097 -0.548498213067
30 4.50294947015 -0.968606860872 0.885126776756
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