forked from hweiske/VMD-scripts
-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathvis_GaAs.vmd
More file actions
100 lines (96 loc) · 5.41 KB
/
vis_GaAs.vmd
File metadata and controls
100 lines (96 loc) · 5.41 KB
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
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
#!/bin/tclsh
foreach i [molinfo list] {
mol delrep 0 $i
mol selection element Ga and z >= 10
mol representation VDW 0.3 45
mol color element
mol material AOChalky
mol addrep $i
mol selection element Ga
mol representation VDW 0.25 45
mol color element
mol material AOChalky
mol addrep $i
mol selection element As and z >= 10
mol representation VDW 0.2 45
mol color element
mol material AOChalky
mol addrep $i
mol selection all
mol representation VDW 0.15 45
mol color element
mol material AOChalky
mol addrep $i
mol selection all
mol representation DynamicBonds 2.0 0.075 30
mol color ColorID 2
mol material AOChalky
mol addrep $i
mol selection element Ga As C
mol representation DynamicBonds 2.1 0.075 30
mol color ColorID 2
mol material AOChalky
mol addrep $i
mol selection element Ga As
mol representation Dynamicbonds 2.6 0.075 30
mol color ColorID 2
mol material AOChalky
mol addrep $i
set pbcbonds [exec python3 unitcell_offsets.py [molinfo $i get filename] -i $i -r 0.08 -R 30 -m AOChalky -c colorID -I 2]
eval $pbcbonds
}
proc viewchangerender_restore_my_state {} {
variable ::VCR::viewpoints
set ::VCR::viewpoints(4,0) { {{-0.999986 -0.005245 -0.00234288 0} {-0.00238519 0.00807409 0.999966 0} {-0.00522589 0.999955 -0.00808928 0} {0 0 0 1}} }
set ::VCR::viewpoints(3,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(2,2) { {{0.242774 0 0 0} {0 0.242774 0 0} {0 0 0.242774 0} {0 0 0 1}} }
set ::VCR::viewpoints(1,3) { {{1 0 0 -1.65} {0 1 0 -0.8} {0 0 1 -0.67} {0 0 0 1}} }
set ::VCR::viewpoints(5,0) { {{-0.999967 0.00857266 0.000462827 0} {-0.00854343 -0.998969 0.044671 0} {0.000845297 0.0446654 0.999002 0} {0 0 0 1}} }
set ::VCR::viewpoints(4,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(3,2) { {{0.242773 0 0 0} {0 0.242773 0 0} {0 0 0.242773 0} {0 0 0 1}} }
set ::VCR::viewpoints(2,3) { {{1 0 0 0.699998} {0 1 0 -0.859995} {0 0 1 -1.41} {0 0 0 1}} }
set ::VCR::viewpoints(1,4) { 0 }
set ::VCR::viewpoints(6,0) { {{0.999963 -0.00857181 -0.000462806 0} {0.00854259 0.998965 -0.0446711 0} {0.00084524 0.0446655 0.999002 0} {0 0 0 1}} }
set ::VCR::viewpoints(5,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(4,2) { {{0.242767 0 0 0} {0 0.242767 0 0} {0 0 0.242767 0} {0 0 0 1}} }
set ::VCR::viewpoints(3,3) { {{1 0 0 1.57} {0 1 0 -0.859981} {0 0 1 0.279985} {0 0 0 1}} }
set ::VCR::viewpoints(2,4) { 0 }
set ::VCR::viewpoints(6,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(5,2) { {{0.241125 0 0 0} {0 0.241125 0 0} {0 0 0.241125 0} {0 0 0 1}} }
set ::VCR::viewpoints(4,3) { {{1 0 0 -0.860013} {0 1 0 -0.820018} {0 0 1 0.459992} {0 0 0 1}} }
set ::VCR::viewpoints(3,4) { 0 }
set ::VCR::viewpoints(6,2) { {{0.24112 0 0 0} {0 0.24112 0 0} {0 0 0.24112 0} {0 0 0 1}} }
set ::VCR::viewpoints(5,3) { {{1 0 0 -0.612396} {0 1 0 -1.59268} {0 0 1 -2.30692} {0 0 0 1}} }
set ::VCR::viewpoints(4,4) { 0 }
set ::VCR::viewpoints(6,3) { {{1 0 0 0.702391} {0 1 0 1.60269} {0 0 1 -2.30692} {0 0 0 1}} }
set ::VCR::viewpoints(5,4) { 0 }
set ::VCR::viewpoints(6,4) { 0 }
set ::VCR::viewpoints(1,0) { {{-0.0041539 -0.999986 0.00336269 0} {0.00528972 0.00334038 0.999983 0} {-0.999981 0.00417162 0.00527534 0} {0 0 0 1}} }
set ::VCR::viewpoints(2,0) { {{0.999993 -0.00289836 0.00241125 0} {-0.00238778 0.00807358 0.999967 0} {-0.00291773 -0.999965 0.0080666 0} {0 0 0 1}} }
set ::VCR::viewpoints(1,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(3,0) { {{-0.00523054 0.999958 -0.00808767 0} {-0.00238268 0.00807111 0.999969 0} {0.999988 0.00524543 0.00233617 0} {0 0 0 1}} }
set ::VCR::viewpoints(2,1) { {{1 0 0 -7.81503} {0 1 0 -11.7773} {0 0 1 -4.01042} {0 0 0 1}} }
set ::VCR::viewpoints(1,2) { {{0.242675 0 0 0} {0 0.242675 0 0} {0 0 0.242675 0} {0 0 0 1}} }
set ::VCR::representations(2,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::representations(6,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::representations(3,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::representations(4,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::representations(1,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::representations(5,CONTCAR) [list Lines-all-Name-Opaque VDW_0.15_45-all-element-AOChalky Dynamicbonds_2_0.075_30-all-ColorID_2-AOChalky ]
set ::VCR::movieList ""
set ::VCR::movieTimeList ""
set ::VCR::movieTime 0.0
set ::VCR::movieDuration 0.00
::VCR::calctimescale 0
global PrevScreenSize
set PrevScreenSize [display get size]
proc RestoreScreenSize {} { global PrevScreenSize; display resize [lindex $PrevScreenSize 0] [lindex $PrevScreenSize 1] }
display resize 2560 1376
if { [parallel noderank] == 0 } {
puts "Loaded viewchangerender viewpoints file new_vcr.vmd "
puts "Note: The screen size has been changed to that stored in the viewpoints file."
puts "To restore it to its previous size type this into the Tcl console:\n RestoreScreenSize"
}
return
}
viewchangerender_restore_my_state