pythonpolarisation/draft_aniso.txt at master · sheridanfew/pythonpolarisation · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
todo:

-Add bonds when importing atoms:

Will need to:

define bond type "single" "pi" "double" "triple"
define neighbours

NB. Worth checking agree with Gaussian's bond assignment in connectivity file first, likes to make pi bonds double

guess_mag[1]=BLAH


bondpartners[1]="1 2"

bond_no_gauss[1]="..."

if [[ $bondnogauss == "1" ]]
then
	bond_type[1]="single"
fi

bond_pos_x[1]=pos[1]+pos[2]/2

mag_distance[1]=...

pol_guess_x[1]=guess_mag[${bond_no_gauss[1]}] * ( pos[1] - pos[2]) / mag_dist
#modulus
pol_guess_x[1]=${pol_guess_x[1]#-}


<<<OLDIDEA
if (eltype1 = C && eltype2 = C || eltype1 = Si && eltype2 = Si )
then
	if (nbonds1=4 || nbondss2=4 ))
	then
		bondtype[1]=sigma
		#think this will always be true
	fi

	if [[ 3 && 3 ]]
		pi
		#WARNING: Careful, not sure if this is true for rubrene bonds attaching tetracene to phenyls


if (eltype1 = C && eltype2 = C)

OLDIDEA