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Commit 34ece252 authored by Dundar Yilmaz's avatar Dundar Yilmaz
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Showing with 4615 additions and 4219 deletions
Libraries/f90split.sh 100644 → 100755
View file @ 34ece252
......@@ -15,6 +15,6 @@ fi
rm f90split.o
#
chmod ugo+x a.out
mv a.out ~/bin/$ARCH/f90split
mv a.out f90split
#
echo "Program installed as ~/bin/$ARCH/f90split"
Test/DCP_SINGLE.bgf 0 → 100644
View file @ 34ece252
XTLGRF 200
DESCRP DCP_SINGLE
REMARK BGF FILE CREATED WITH POLYBUILD
CRYSTX 70.00000 70.00000 120.00000 90.00000 90.00000 90.00000
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)
HETATM 1 C 29.42818 69.49544 102.85839 C 0 0 0.00000
HETATM 2 C 22.18292 69.49544 102.85839 C 0 0 0.00000
HETATM 3 O 24.60559 68.44786 103.69463 O 0 0 0.00000
HETATM 4 O 24.55039 69.11137 102.54541 O 0 0 0.00000
HETATM 5 C 24.81604 2.82784 105.88778 C 0 0 0.00000
HETATM 6 C 28.64920 69.82055 103.96829 C 0 0 0.00000
HETATM 7 C 25.66305 2.56642 104.81138 C 0 0 0.00000
HETATM 8 C 28.99396 68.51455 101.96688 C 0 0 0.00000
HETATM 9 C 23.55934 2.22555 105.94645 C 0 0 0.00000
HETATM 10 C 27.43608 69.16402 104.19011 C 0 0 0.00000
HETATM 11 C 25.25428 1.70440 103.79073 C 0 0 0.00000
HETATM 12 C 27.78025 67.85431 102.18156 C 0 0 0.00000
HETATM 13 C 23.14401 1.36054 104.92942 C 0 0 0.00000
HETATM 14 C 25.71758 66.74263 104.93408 C 0 0 0.00000
HETATM 15 C 25.22363 66.42582 102.52000 C 0 0 0.00000
HETATM 16 C 23.55719 0.92782 101.36447 C 0 0 0.00000
HETATM 17 C 26.97755 68.16630 103.30324 C 0 0 0.00000
HETATM 18 C 23.98623 1.08555 103.82721 C 0 0 0.00000
HETATM 19 C 25.62861 67.47809 103.58298 C 0 0 0.00000
HETATM 20 C 23.58403 0.13419 102.68497 C 0 0 0.00000
HETATM 21 H 30.36767 0.00503 102.68766 H 0 0 0.00000
HETATM 22 H 25.13411 3.49568 106.67789 H 0 0 0.00000
HETATM 23 H 28.98407 0.58441 104.65816 H 0 0 0.00000
HETATM 24 H 26.63983 3.03064 104.76754 H 0 0 0.00000
HETATM 25 H 29.59900 68.26487 101.10467 H 0 0 0.00000
HETATM 26 H 22.90391 2.42805 106.78384 H 0 0 0.00000
HETATM 27 H 26.85019 69.44345 105.05612 H 0 0 0.00000
HETATM 28 H 25.93669 1.51533 102.97225 H 0 0 0.00000
HETATM 29 H 27.48718 67.10470 101.46154 H 0 0 0.00000
HETATM 30 H 22.16345 0.91767 105.02214 H 0 0 0.00000
HETATM 31 H 25.94261 67.44195 105.76570 H 0 0 0.00000
HETATM 32 H 26.51200 65.96544 104.90555 H 0 0 0.00000
HETATM 33 H 24.75017 66.25018 105.17326 H 0 0 0.00000
HETATM 34 H 25.12341 66.88682 101.51446 H 0 0 0.00000
HETATM 35 H 25.97415 65.60800 102.46316 H 0 0 0.00000
HETATM 36 H 24.24199 65.97416 102.78012 H 0 0 0.00000
HETATM 37 H 24.54902 1.36783 101.13219 H 0 0 0.00000
HETATM 38 H 22.81250 1.75158 101.41750 H 0 0 0.00000
HETATM 39 H 23.28766 0.26214 100.51606 H 0 0 0.00000
HETATM 40 H 22.12850 68.88966 103.78777 H 0 0 0.00000
HETATM 41 H 21.39163 0.27511 102.89516 H 0 0 0.00000
HETATM 42 H 21.95995 68.81925 102.00497 H 0 0 0.00000
Test/DCP_SINGLE.cfg 0 → 100644
View file @ 34ece252
Number of particles = 42
A =1.0
H0(1,1)= 70.000000
H0(1,2)= 0.000000
H0(1,3)= 0.000000
H0(2,1)= 0.000000
H0(2,2)= 70.000000
H0(2,3)= 0.000000
H0(3,1)= 0.000000
H0(3,2)= 0.000000
H0(3,3)= 120.000000
.NO_VELOCITY.
entry_count = 4
auxiliary[0] = q
12.0000
C
0.420403 0.992792 0.857153 1.000000
12.0000
C
0.316899 0.992792 0.857153 1.000000
16.0000
O
0.351508 0.977827 0.864122 1.000000
16.0000
O
0.350720 0.987305 0.854545 1.000000
12.0000
C
0.354515 0.040398 0.882398 1.000000
12.0000
C
0.409274 0.997436 0.866402 1.000000
12.0000
C
0.366615 0.036663 0.873428 1.000000
12.0000
C
0.414199 0.978779 0.849724 1.000000
12.0000
C
0.336562 0.031794 0.882887 1.000000
12.0000
C
0.391944 0.988057 0.868251 1.000000
12.0000
C
0.360775 0.024349 0.864923 1.000000
12.0000
C
0.396861 0.969347 0.851513 1.000000
12.0000
C
0.330629 0.019436 0.874412 1.000000
12.0000
C
0.367394 0.953466 0.874451 1.000000
12.0000
C
0.360338 0.948940 0.854333 1.000000
12.0000
C
0.336531 0.013255 0.844704 1.000000
12.0000
C
0.385394 0.973804 0.860860 1.000000
12.0000
C
0.342660 0.015508 0.865227 1.000000
12.0000
C
0.366123 0.963973 0.863192 1.000000
12.0000
C
0.336915 0.001917 0.855708 1.000000
1.0000
H
0.433824 0.000072 0.855730 1.000000
1.0000
H
0.359059 0.049938 0.888982 1.000000
1.0000
H
0.414058 0.008349 0.872151 1.000000
1.0000
H
0.380569 0.043295 0.873063 1.000000
1.0000
H
0.422843 0.975212 0.842539 1.000000
1.0000
H
0.327199 0.034686 0.889865 1.000000
1.0000
H
0.383574 0.992049 0.875468 1.000000
1.0000
H
0.370524 0.021648 0.858102 1.000000
1.0000
H
0.392674 0.958639 0.845513 1.000000
1.0000
H
0.316621 0.013110 0.875184 1.000000
1.0000
H
0.370609 0.963456 0.881381 1.000000
1.0000
H
0.378743 0.942363 0.874213 1.000000
1.0000
H
0.353574 0.946431 0.876444 1.000000
1.0000
H
0.358906 0.955526 0.845954 1.000000
1.0000
H
0.371059 0.937257 0.853860 1.000000
1.0000
H
0.346314 0.942488 0.856501 1.000000
1.0000
H
0.350700 0.019540 0.842768 1.000000
1.0000
H
0.325893 0.025023 0.845146 1.000000
1.0000
H
0.332681 0.003745 0.837634 1.000000
1.0000
H
0.316121 0.984138 0.864898 1.000000
1.0000
H
0.305595 0.003930 0.857460 1.000000
1.0000
H
0.313714 0.983132 0.850041 1.000000
Test/DCP_SINGLE.lmp 0 → 100644
View file @ 34ece252
Generated with NewCompositeBuilder 42 Polymer Atoms 0 Ceramic Atoms
42 atoms
0 impropers
*** atom types
0.0000 70.0000 xlo xhi
0.0000 70.0000 ylo yhi
0.0000 120.0000 zlo zhi
Atoms
1 1 0.00 29.428182 69.495443 102.858393
2 1 0.00 22.182915 69.495443 102.858393
3 3 0.00 24.605589 68.447863 103.694631
4 3 0.00 24.550387 69.111366 102.545414
5 1 0.00 24.816045 2.827838 105.887776
6 1 0.00 28.649205 69.820551 103.968294
7 1 0.00 25.663045 2.566418 104.811379
8 1 0.00 28.993958 68.514545 101.966881
9 1 0.00 23.559340 2.225546 105.946453
10 1 0.00 27.436080 69.164021 104.190112
11 1 0.00 25.254277 1.704395 103.790727
12 1 0.00 27.780251 67.854305 102.181565
13 1 0.00 23.144011 1.360543 104.929416
14 1 0.00 25.717577 66.742634 104.934080
15 1 0.00 25.223627 66.425818 102.520000
16 1 0.00 23.557195 0.927821 101.364474
17 1 0.00 26.977554 68.166304 103.303236
18 1 0.00 23.986233 1.085551 103.827213
19 1 0.00 25.628605 67.478087 103.582981
20 1 0.00 23.584033 0.134194 102.684970
21 2 0.00 30.367665 0.005028 102.687659
22 2 0.00 25.134110 3.495676 106.677892
23 2 0.00 28.984068 0.584409 104.658165
24 2 0.00 26.639832 3.030638 104.767537
25 2 0.00 29.599004 68.264872 101.104675
26 2 0.00 22.903915 2.428049 106.783845
27 2 0.00 26.850189 69.443452 105.056124
28 2 0.00 25.936689 1.515334 102.972255
29 2 0.00 27.487184 67.104701 101.461539
30 2 0.00 22.163451 0.917670 105.022140
31 2 0.00 25.942608 67.441949 105.765705
32 2 0.00 26.512005 65.965435 104.905548
33 2 0.00 24.750171 66.250183 105.173258
34 2 0.00 25.123407 66.886819 101.514464
35 2 0.00 25.974152 65.607998 102.463156
36 2 0.00 24.241987 65.974157 102.780115
37 2 0.00 24.549019 1.367830 101.132190
38 2 0.00 22.812498 1.751583 101.417500
39 2 0.00 23.287655 0.262139 100.516061
40 2 0.00 22.128502 68.889663 103.787767
41 2 0.00 21.391635 0.275105 102.895163
42 2 0.00 21.959951 68.819252 102.004971
Test/DCP_SINGLE.xyz 0 → 100644
View file @ 34ece252
42
C 29.428182067594449 69.495443014218793 102.85839276042330
C 22.182915092894447 69.495443014218793 102.85839276042330
O 24.605588908894447 68.447863116668515 103.69463074368475
O 24.550387003894450 69.111366322555853 102.54541352380679
C 24.816044876694448 2.8278377703842352 105.88777626328721
C 28.649204739594449 69.820550998464043 103.96829382351041
C 25.663045315894450 2.5664184450710081 104.81137882660789
C 28.993958432994450 68.514545075824813 101.96688064188154
C 23.559340305794450 2.2255458982662901 105.94645258714831
C 27.436080374094448 69.164021153804569 104.19011196759588
C 25.254277068994448 1.7043951220152991 103.79072718957208
C 27.780251215294449 67.854305272795571 102.18156462373378
C 23.144010549394448 1.3605433611811577 104.92941629247817
C 25.717576526594449 66.742634304194226 104.93408047911922
C 25.223626695994447 66.425818297561335 102.51999964288937
C 23.557194806694447 0.92782129350349862 101.36447413302409
C 26.977554136794449 68.166304057479465 103.30323587213350
C 23.986232935294449 1.0855511901131223 103.82721259565811
C 25.628605223094450 67.478087229452896 103.58298147214366
C 23.584032507894449 0.13419379781934992 102.68497046129470
H 30.367665254294447 5.0284417719410612E-003 102.68765931315068
H 25.134110053194448 3.4956755958865813 106.67789211459957
H 28.984067972594449 0.58440854275330878 104.65816485412526
H 26.639831757694449 3.0306381158834768 104.76753688087122
H 29.599004247794447 68.264872291060755 101.10467497384914
H 22.903914843194450 2.4280492646817748 106.78384461085605
H 26.850188637794449 69.443452026552578 105.05612379647499
H 25.936688866194448 1.5153342546262678 102.97225461480660
H 27.487183618894449 67.104701117326400 101.46153925134492
H 22.163450909894451 0.91767014940445790 105.02213983072899
H 25.942608007394448 67.441948627074680 105.76570455881429
H 26.512004581794450 65.965435016953052 104.90554809867243
H 24.750170634794451 66.250183089646512 105.17325836420795
H 25.123407476194448 66.886818690537098 101.51446371110991
H 25.974152143594448 65.607997809152607 102.46315636402305
H 24.241987025794451 65.974156563358036 102.78011519641832
H 24.549018783694450 1.3678298964671143 101.13218997257928
H 22.812497654894450 1.7515828626284673 101.41750045790158
H 23.287655091194448 0.26213933788427823 100.51606132368772
H 22.128501638494448 68.889662556823012 103.78776726970624
H 21.391634608994451 0.27510519605610284 102.89516278156773
H 21.959950588894451 68.819252346526198 102.00497148330069
Test/DCP_SINGLEopls.lmp 0 → 100644
View file @ 34ece252
42 atoms
3 atom types
43 bonds
0 angles
0 dihedrals
5 bond types
-2147483648 angle types
-2147483648 dihedral types
0 improper types
0.0000 70.0000 xlo xhi
0.0000 70.0000 ylo yhi
0.0000 120.0000 zlo zhi
Atoms
1 3 1 0.300000 29.428182 69.495443 102.858393
2 3 1 0.060000 22.182915 69.495443 102.858393
3 3 3 -0.300000 24.605589 68.447863 103.694631
4 3 3 -0.300000 24.550387 69.111366 102.545414
5 3 1 0.300000 24.816045 2.827838 105.887776
6 3 1 0.000000 28.649205 69.820551 103.968294
7 3 1 0.000000 25.663045 2.566418 104.811379
8 3 1 -0.180000 28.993958 68.514545 101.966881
9 3 1 -0.180000 23.559340 2.225546 105.946453
10 3 1 -0.180000 27.436080 69.164021 104.190112
11 3 1 -0.180000 25.254277 1.704395 103.790727
12 3 1 -0.060000 27.780251 67.854305 102.181565
13 3 1 -0.060000 23.144011 1.360543 104.929416
14 3 1 -0.060000 25.717577 66.742634 104.934080
15 3 1 -0.060000 25.223627 66.425818 102.520000
16 3 1 -0.060000 23.557195 0.927821 101.364474
17 3 1 -0.060000 26.977554 68.166304 103.303236
18 3 1 -0.060000 23.986233 1.085551 103.827213
19 3 1 -0.060000 25.628605 67.478087 103.582981
20 3 1 -0.060000 23.584033 0.134194 102.684970
21 3 2 0.060000 30.367665 0.005028 102.687659
22 3 2 0.060000 25.134110 3.495676 106.677892
23 3 2 0.060000 28.984068 0.584409 104.658165
24 3 2 0.060000 26.639832 3.030638 104.767537
25 3 2 0.060000 29.599004 68.264872 101.104675
26 3 2 0.060000 22.903915 2.428049 106.783845
27 3 2 0.060000 26.850189 69.443452 105.056124
28 3 2 0.060000 25.936689 1.515334 102.972255
29 3 2 0.060000 27.487184 67.104701 101.461539
30 3 2 0.060000 22.163451 0.917670 105.022140
31 3 2 0.060000 25.942608 67.441949 105.765705
32 3 2 0.060000 26.512005 65.965435 104.905548
33 3 2 0.060000 24.750171 66.250183 105.173258
34 3 2 0.060000 25.123407 66.886819 101.514464
35 3 2 0.060000 25.974152 65.607998 102.463156
36 3 2 0.060000 24.241987 65.974157 102.780115
37 3 2 0.060000 24.549019 1.367830 101.132190
38 3 2 0.060000 22.812498 1.751583 101.417500
39 3 2 0.060000 23.287655 0.262139 100.516061
40 3 2 0.060000 22.128502 68.889663 103.787767
41 3 2 0.060000 21.391635 0.275105 102.895163
42 3 2 0.060000 21.959951 68.819252 102.004971
Bonds
1 5 4 3
2 1 6 1
3 1 7 5
4 1 8 1
5 1 9 5
6 1 10 6
7 1 11 7
8 1 12 8
9 1 13 9
10 1 17 10
11 1 17 12
12 1 18 13
13 1 18 11
14 1 19 14
15 4 19 3
16 1 19 17
17 1 19 15
18 1 20 18
19 1 20 2
20 4 20 4
21 1 20 16
22 2 21 1
23 2 22 5
24 2 23 6
25 2 24 7
26 2 25 8
27 2 26 9
28 2 27 10
29 2 28 11
30 2 29 12
31 2 30 13
32 2 31 14
33 2 32 14
34 2 33 14
35 2 34 15
36 2 35 15
37 2 36 15
38 2 37 16
39 2 38 16
40 2 39 16
41 2 40 2
42 2 41 2
43 2 42 2
Angles
Dihedrals
Test/DCP_v3t.bgf
View file @ 34ece252
This diff is collapsed.
Test/DCP_v3t.cfg
View file @ 34ece252
This diff is collapsed.
Test/DCP_v3t.lmp
View file @ 34ece252
This diff is collapsed.
Test/DCP_v3t.xyz
View file @ 34ece252
This diff is collapsed.
Test/DCP_v3topls.lmp
View file @ 34ece252
This diff is collapsed.
Test/dcppart.cb
View file @ 34ece252
......@@ -6,7 +6,7 @@
#
#--------------------------------------------------------------------
# FILE PREFIX FOR OUTPUT FILES
filename DCP_v3t
filename DCP_SINGLE
#--------------------------------------------------------------------
# SIMULATION BOX DIMENSIONS (ANSGTROMS)
simulation_box 70.0 70. 120
......@@ -38,7 +38,7 @@ dcpfull.mer R
# chain_type n_chains merperchain
# amorph chain n_chain groups
amorph_chain 1
1 20 1
1 1 1
#1 40 1
#2 10 1
#amorph_chain 18 8
......
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