From 571abf66c198fee6fff996dc1a6fe74b460071cf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?L=C3=A9o=20Gaspard?= Date: Mon, 27 May 2019 14:31:09 +0200 Subject: [PATCH] Small update --- DOC.md | 5 + crystal_met.py | 29 +- example/{INPUT => INPUT_1} | 12 +- example/INPUT_2 | 67 + example/Sr2IrO4_b13_p4_mono | 649 +++++++ example/TiPO4_b20_p4_dim | 3254 +++++++++++++++++++++++++++++++++++ 6 files changed, 3998 insertions(+), 18 deletions(-) rename example/{INPUT => INPUT_1} (92%) create mode 100644 example/INPUT_2 create mode 100644 example/Sr2IrO4_b13_p4_mono create mode 100644 example/TiPO4_b20_p4_dim diff --git a/DOC.md b/DOC.md index 146ec07..edb6196 100644 --- a/DOC.md +++ b/DOC.md @@ -55,6 +55,11 @@ There is no obligation to put any order in the keywords ## OPTIONNAL KEYWORDS +* NOINFRAG + label x y z + ... + GARFNION + * TRANSLATE x y z Crystal MET has some trouble finding specific pattern, sometimes forcing a translation can help finding it diff --git a/crystal_met.py b/crystal_met.py index d700098..5dd8126 100644 --- a/crystal_met.py +++ b/crystal_met.py @@ -48,6 +48,7 @@ evj = 0 norep = 0 symop = [] generator = [] +noinfrag = [] ############################## def big_cell(na,nb,nc): @@ -263,6 +264,12 @@ def read_input(inputFile): gen = line.split() generator.append([gen[0],float(gen[1]),float(gen[2]),float(gen[3])]) line = f.readline() + elif line[0] == 'NOINFRAG': + line = f.readline() + while line.strip() != 'GARFNION': + noin = line.split() + noinfrag.append([noin[0],float(noin[1]),float(noin[2]),float(noin[3])]) + line = f.readline() def parse(fileName): f = open(fileName,'r') @@ -365,7 +372,12 @@ def find_frag(pattern, n, coords): for j in coords: if j[3] == pattern[1]: if distance(j,[0,0,0]) < distance([0,0,0],closest) and [j[0],j[1],j[2],distance(j,j), coords.index(j)] not in inFrag: - closest = [j[0],j[1],j[2],distance(j,j), coords.index(j)] + notin = 0 + for noin in noinfrag: + if distance(j,[noin[1],noin[2],noin[3]]) < da: + notin = 1 + if notin == 0: + closest = [j[0],j[1],j[2],distance(j,j), coords.index(j)] for i in range(len(pattern)//2): inPattern = [closest] for j in range(int(pattern[2*i])): @@ -667,20 +679,11 @@ def main(): read_input(sys.argv[1]) - nA = int(np.floor(2*rBath/a)+3) #We chose the number of time we need to replicate - nB = int(np.floor(2*rBath/(b*np.sin(np.radians(gamma))))+3) #to be able to cut the bath - nC = int(np.floor(2*rBath/(c*np.sin(np.radians(beta))))+3) + nA = int(np.floor(2*rBath/a)+5) #We chose the number of time we need to replicate + nB = int(np.floor(2*rBath/(b*np.sin(np.radians(gamma))))+5) #to be able to cut the bath + nC = int(np.floor(2*rBath/(c*np.sin(np.radians(beta))))+5) coords = big_cell(nA,nB,nC) - f = open('test.xyz','w') - f.write(str(len(coords))) - f.write('\n\n') - - for i in coords: - f.write('%s % 6.3f % 6.3f % 6.3f \n'%(i[3],i[0],i[1],i[2])) - - f.close() - coords = translation([nA*a/2,nB*b/2,nC*c/2],coords) #Putting the origin at the center of the cell diff --git a/example/INPUT b/example/INPUT_1 similarity index 92% rename from example/INPUT rename to example/INPUT_1 index 560e780..b3143f8 100644 --- a/example/INPUT +++ b/example/INPUT_1 @@ -1,4 +1,4 @@ -BATH 10 +BATH 13 PSEUDO 4 @@ -8,9 +8,12 @@ X_AXIS O Y_AXIS O -OUTPUT example +OUTPUT Sr2IrO4_b13_p4_mono -PATTERN 1 Ir 6 O + +PATTERN +1 Ir 6 O +NRETTAP NPATTERN 1 @@ -71,8 +74,7 @@ EVJEN SYMETRY C2z -SEEFRAG -NOCOLOR +*COLOR END_OF_INPUT diff --git a/example/INPUT_2 b/example/INPUT_2 new file mode 100644 index 0000000..fe68526 --- /dev/null +++ b/example/INPUT_2 @@ -0,0 +1,67 @@ +BATH 20 + +PSEUDO 4 + +CENTER Ti Ti Ti + +Y_AXIS P P + +Z_AXIS Ti + +OUTPUT TiPO4_b20_p4_dim + + +PATTERN +1 P 4 O +1 Ti +NRETTAP + +NOINFRAG +P 0.04275 -4.98320 -1.5019 +P -0.04275 4.97805 1.51076 +GARFNION + + +NPATTERN 12 3 + + +LATTICE +a 10.6588 +b 7.7349 +c 6.0254 +alpha 90 +beta 90 +gamma 90 + +ATOMS Ti 3 6 2.1 P 1 4 1.6 O -1 3 2.1 + +SYMOP +x,y,z +x+1/2,-y,-z+1/2 +x,y,-z +x+1/2,-y,z+1/2 +POMYS + +GENERATOR +Ti 0 0.000289 0.747806 +P 0.249235 0.147208 0 +P 0.750765 0.140634 0 +O 0.249638 0.253481 -0.210736 +O 0.750362 0.247971 -0.209682 +O 0.130445 0.031116 0 +O 0.631728 0.02532 0 +O 0.868009 0.969367 0.5 +O 0.369818 0.974197 0.5 +Ti 0.25 0.501516 0.738501 +P 0.495989 0.643294 0 +P 0.004011 0.644548 0 +O 0.4981 0.7502 -0.210109 +O 0.0019 0.751252 -0.210309 +O 0.377008 0.528978 0 +O 0.885164 0.527458 0 +O 0.114886 0.473555 0.5 +O 0.622941 0.470009 0.5 +ROTARENEG + + +END_OF_INPUT diff --git a/example/Sr2IrO4_b13_p4_mono b/example/Sr2IrO4_b13_p4_mono new file mode 100644 index 0000000..1d7962d --- /dev/null +++ b/example/Sr2IrO4_b13_p4_mono @@ -0,0 +1,649 @@ +FRAGMENT +LABEL X Y Z CHARGE + Ir1 -0.000 0.000 0.000 4.00000 + O2 -1.980 -0.000 0.000 -2.00000 + O3 -0.000 1.980 0.000 -2.00000 + O4 -0.000 -1.980 0.000 -2.00000 + O5 1.980 -0.000 0.000 -2.00000 + O6 -0.000 0.000 2.057 -2.00000 + O7 0.000 0.000 -2.057 -2.00000 + + +PSEUDO +LABEL X Y Z CHARGE + Ir1 0.788 3.797 0.000 4.00000 + Ir2 3.797 -0.788 0.000 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