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Powder auto-indexing software Conograph

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conograph: Commit

Commit MetaInfo

Revision	32 (tree)
Zeit	2016-08-06 10:34:09
Autor	rtomiyasu

Log Message

Monoclinic(B) -> Monoclinic(C)

Ändern Zusammenfassung

Diff

--- BLDConograph_ver1/trunk/sample/sample3(Cubic(I);18.9,18.9,18.9,90,90,90)/output/sample3.out.xml (revision 31)

+++ BLDConograph_ver1/trunk/sample/sample3(Cubic(I);18.9,18.9,18.9,90,90,90)/output/sample3.out.xml (revision 32)

		@@ -6,19 +6,19 @@
6	6	Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
7	7	using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
8	8
9		- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
	9	+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
10	10	Cubic(F) 0
11		- Cubic(I) 1 3.4365e-005 : 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001
	11	+ Cubic(I) 1 5.8622e-003 : 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001
12	12	Cubic(P) 0
13	13	Hexagonal 0
14		- Rhombohedral 4 1.7573e-005 : 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002
15		- Tetragonal(I) 3 3.1482e-005 : 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001
	14	+ Rhombohedral 4 4.1921e-003 : 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002
	15	+ Tetragonal(I) 3 5.6109e-003 : 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001
16	16	Tetragonal(P) 0
17		- Orthorhombic(F) 2 1.6478e-005 : 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001
18		- Orthorhombic(I) 1 3.1387e-005 : 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001
	17	+ Orthorhombic(F) 3 4.0593e-003 : 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001
	18	+ Orthorhombic(I) 1 5.6024e-003 : 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001
19	19	Orthorhombic(C) 0
20	20	Orthorhombic(P) 0
21		- Monoclinic(B) 9 1.0710e-005 : 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001
	21	+ Monoclinic(B) 9 3.2726e-003 : 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001
22	22	Monoclinic(P) 0
23	23
24	24	-->

		@@ -30,12 +30,12 @@
30	30
31	31	<!-- Candidates for Cubic(I) -->
32	32
33		- <UnitCellCandidate number="1301">
	33	+ <UnitCellCandidate number="1302">
34	34	<CrystalSystem> Cubic(I) </CrystalSystem>
35	35
36	36	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
37	37	<UnitCellParameters> 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
38		- <DistanceFromInputUnitCell> 3.4365e-005 </DistanceFromInputUnitCell>
	38	+ <DistanceFromInputUnitCell> 5.8622e-003 </DistanceFromInputUnitCell>
39	39	</UnitCellCandidate>
40	40
41	41

		@@ -50,7 +50,7 @@
50	50
51	51	<!-- Candidates for Rhombohedral -->
52	52
53		- <UnitCellCandidate number="1004">
	53	+ <UnitCellCandidate number="1005">
54	54	<CrystalSystem> Rhombohedral </CrystalSystem>
55	55
56	56	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -57,10 +57,10 @@
57	57	<UnitCellParameters axis="Rhombohedral"> 1.6339e+001 1.6339e+001 1.6339e+001 1.0942e+002 1.0942e+002 1.0942e+002 </UnitCellParameters>
58	58	<UnitCellParameters axis="Hexagonal"> 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
59	59
60		- <DistanceFromInputUnitCell> 1.7573e-005 </DistanceFromInputUnitCell>
	60	+ <DistanceFromInputUnitCell> 4.1921e-003 </DistanceFromInputUnitCell>
61	61	</UnitCellCandidate>
62	62
63		- <UnitCellCandidate number="1001">
	63	+ <UnitCellCandidate number="1005">
64	64	<CrystalSystem> Rhombohedral </CrystalSystem>
65	65
66	66	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -67,10 +67,10 @@
67	67	<UnitCellParameters axis="Rhombohedral"> 1.6366e+001 1.6366e+001 1.6366e+001 1.0951e+002 1.0951e+002 1.0951e+002 </UnitCellParameters>
68	68	<UnitCellParameters axis="Hexagonal"> 2.6732e+001 2.6732e+001 1.6332e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
69	69
70		- <DistanceFromInputUnitCell> 2.3214e-005 </DistanceFromInputUnitCell>
	70	+ <DistanceFromInputUnitCell> 4.8181e-003 </DistanceFromInputUnitCell>
71	71	</UnitCellCandidate>
72	72
73		- <UnitCellCandidate number="1002">
	73	+ <UnitCellCandidate number="1005">
74	74	<CrystalSystem> Rhombohedral </CrystalSystem>
75	75
76	76	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -77,10 +77,10 @@
77	77	<UnitCellParameters axis="Rhombohedral"> 1.6364e+001 1.6364e+001 1.6364e+001 1.0949e+002 1.0949e+002 1.0949e+002 </UnitCellParameters>
78	78	<UnitCellParameters axis="Hexagonal"> 2.6725e+001 2.6725e+001 1.6348e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
79	79
80		- <DistanceFromInputUnitCell> 3.5838e-005 </DistanceFromInputUnitCell>
	80	+ <DistanceFromInputUnitCell> 5.9865e-003 </DistanceFromInputUnitCell>
81	81	</UnitCellCandidate>
82	82
83		- <UnitCellCandidate number="1003">
	83	+ <UnitCellCandidate number="1005">
84	84	<CrystalSystem> Rhombohedral </CrystalSystem>
85	85
86	86	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -87,7 +87,7 @@
87	87	<UnitCellParameters axis="Rhombohedral"> 1.6342e+001 1.6342e+001 1.6342e+001 1.0945e+002 1.0945e+002 1.0945e+002 </UnitCellParameters>
88	88	<UnitCellParameters axis="Hexagonal"> 2.6684e+001 2.6684e+001 1.6357e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
89	89
90		- <DistanceFromInputUnitCell> 4.5233e-005 </DistanceFromInputUnitCell>
	90	+ <DistanceFromInputUnitCell> 6.7256e-003 </DistanceFromInputUnitCell>
91	91	</UnitCellCandidate>
92	92
93	93

		@@ -94,28 +94,28 @@
94	94
95	95	<!-- Candidates for Tetragonal(I) -->
96	96
97		- <UnitCellCandidate number="0901">
	97	+ <UnitCellCandidate number="0904">
98	98	<CrystalSystem> Tetragonal(I) </CrystalSystem>
99	99
100	100	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
101	101	<UnitCellParameters> 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
102		- <DistanceFromInputUnitCell> 3.1482e-005 </DistanceFromInputUnitCell>
	102	+ <DistanceFromInputUnitCell> 5.6109e-003 </DistanceFromInputUnitCell>
103	103	</UnitCellCandidate>
104	104
105		- <UnitCellCandidate number="0903">
	105	+ <UnitCellCandidate number="0904">
106	106	<CrystalSystem> Tetragonal(I) </CrystalSystem>
107	107
108	108	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109	109	<UnitCellParameters> 1.8879e+001 1.8879e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
110		- <DistanceFromInputUnitCell> 3.3003e-005 </DistanceFromInputUnitCell>
	110	+ <DistanceFromInputUnitCell> 5.7448e-003 </DistanceFromInputUnitCell>
111	111	</UnitCellCandidate>
112	112
113		- <UnitCellCandidate number="0902">
	113	+ <UnitCellCandidate number="0904">
114	114	<CrystalSystem> Tetragonal(I) </CrystalSystem>
115	115
116	116	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
117	117	<UnitCellParameters> 1.8880e+001 1.8880e+001 1.8896e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
118		- <DistanceFromInputUnitCell> 3.5869e-005 </DistanceFromInputUnitCell>
	118	+ <DistanceFromInputUnitCell> 5.9891e-003 </DistanceFromInputUnitCell>
119	119	</UnitCellCandidate>
120	120
121	121

		@@ -126,32 +126,40 @@
126	126
127	127	<!-- Candidates for Orthorhombic(F) -->
128	128
129		- <UnitCellCandidate number="0702">
	129	+ <UnitCellCandidate number="0704">
130	130	<CrystalSystem> Orthorhombic(F) </CrystalSystem>
131	131
132	132	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
133	133	<UnitCellParameters> 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
134		- <DistanceFromInputUnitCell> 1.6478e-005 </DistanceFromInputUnitCell>
	134	+ <DistanceFromInputUnitCell> 4.0593e-003 </DistanceFromInputUnitCell>
135	135	</UnitCellCandidate>
136	136
137		- <UnitCellCandidate number="0701">
	137	+ <UnitCellCandidate number="0704">
138	138	<CrystalSystem> Orthorhombic(F) </CrystalSystem>
139	139
140	140	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
141	141	<UnitCellParameters> 1.8898e+001 2.6661e+001 2.6736e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
142		- <DistanceFromInputUnitCell> 2.2139e-005 </DistanceFromInputUnitCell>
	142	+ <DistanceFromInputUnitCell> 4.7052e-003 </DistanceFromInputUnitCell>
143	143	</UnitCellCandidate>
144	144
	145	+ <UnitCellCandidate number="0704">
	146	+ <CrystalSystem> Orthorhombic(F) </CrystalSystem>
145	147
	148	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	149	+ <UnitCellParameters> 1.8896e+001 2.6693e+001 2.6707e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
	150	+ <DistanceFromInputUnitCell> 5.8942e-003 </DistanceFromInputUnitCell>
	151	+ </UnitCellCandidate>
146	152
	153	+
	154	+
147	155	<!-- Candidates for Orthorhombic(I) -->
148	156
149		- <UnitCellCandidate number="0601">
	157	+ <UnitCellCandidate number="0602">
150	158	<CrystalSystem> Orthorhombic(I) </CrystalSystem>
151	159
152	160	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
153	161	<UnitCellParameters> 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
154		- <DistanceFromInputUnitCell> 3.1387e-005 </DistanceFromInputUnitCell>
	162	+ <DistanceFromInputUnitCell> 5.6024e-003 </DistanceFromInputUnitCell>
155	163	</UnitCellCandidate>
156	164
157	165

		@@ -166,76 +174,76 @@
166	174
167	175	<!-- Candidates for Monoclinic(B) -->
168	176
169		- <UnitCellCandidate number="0306">
	177	+ <UnitCellCandidate number="03010">
170	178	<CrystalSystem> Monoclinic(B) </CrystalSystem>
171	179
172	180	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
173	181	<UnitCellParameters> 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001 </UnitCellParameters>
174		- <DistanceFromInputUnitCell> 1.0710e-005 </DistanceFromInputUnitCell>
	182	+ <DistanceFromInputUnitCell> 3.2726e-003 </DistanceFromInputUnitCell>
175	183	</UnitCellCandidate>
176	184
177		- <UnitCellCandidate number="0304">
	185	+ <UnitCellCandidate number="03010">
178	186	<CrystalSystem> Monoclinic(B) </CrystalSystem>
179	187
180	188	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
181	189	<UnitCellParameters> 1.8897e+001 2.6693e+001 1.6332e+001 9.0000e+001 1.2515e+002 9.0000e+001 </UnitCellParameters>
182		- <DistanceFromInputUnitCell> 1.5792e-005 </DistanceFromInputUnitCell>
	190	+ <DistanceFromInputUnitCell> 3.9739e-003 </DistanceFromInputUnitCell>
183	191	</UnitCellCandidate>
184	192
185		- <UnitCellCandidate number="0305">
	193	+ <UnitCellCandidate number="03010">
186	194	<CrystalSystem> Monoclinic(B) </CrystalSystem>
187	195
188	196	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
189	197	<UnitCellParameters> 1.8898e+001 2.6661e+001 1.6357e+001 9.0000e+001 1.2519e+002 9.0000e+001 </UnitCellParameters>
190		- <DistanceFromInputUnitCell> 1.6146e-005 </DistanceFromInputUnitCell>
	198	+ <DistanceFromInputUnitCell> 4.0182e-003 </DistanceFromInputUnitCell>
191	199	</UnitCellCandidate>
192	200
193		- <UnitCellCandidate number="0301">
	201	+ <UnitCellCandidate number="03010">
194	202	<CrystalSystem> Monoclinic(B) </CrystalSystem>
195	203
196	204	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
197	205	<UnitCellParameters> 2.6698e+001 1.8862e+001 1.8896e+001 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters>
198		- <DistanceFromInputUnitCell> 1.6296e-005 </DistanceFromInputUnitCell>
	206	+ <DistanceFromInputUnitCell> 4.0368e-003 </DistanceFromInputUnitCell>
199	207	</UnitCellCandidate>
200	208
201		- <UnitCellCandidate number="0309">
	209	+ <UnitCellCandidate number="03010">
202	210	<CrystalSystem> Monoclinic(B) </CrystalSystem>
203	211
204	212	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
205	213	<UnitCellParameters> 1.8862e+001 2.6751e+001 1.6332e+001 9.0000e+001 1.2518e+002 9.0000e+001 </UnitCellParameters>
206		- <DistanceFromInputUnitCell> 1.6679e-005 </DistanceFromInputUnitCell>
	214	+ <DistanceFromInputUnitCell> 4.0839e-003 </DistanceFromInputUnitCell>
207	215	</UnitCellCandidate>
208	216
209		- <UnitCellCandidate number="0308">
	217	+ <UnitCellCandidate number="03010">
210	218	<CrystalSystem> Monoclinic(B) </CrystalSystem>
211	219
212	220	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
213	221	<UnitCellParameters> 1.8898e+001 2.6736e+001 1.6332e+001 9.0000e+001 1.2529e+002 9.0000e+001 </UnitCellParameters>
214		- <DistanceFromInputUnitCell> 1.7490e-005 </DistanceFromInputUnitCell>
	222	+ <DistanceFromInputUnitCell> 4.1821e-003 </DistanceFromInputUnitCell>
215	223	</UnitCellCandidate>
216	224
217		- <UnitCellCandidate number="0303">
	225	+ <UnitCellCandidate number="03010">
218	226	<CrystalSystem> Monoclinic(B) </CrystalSystem>
219	227
220	228	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
221	229	<UnitCellParameters> 2.6661e+001 1.8898e+001 1.8862e+001 9.0000e+001 1.3487e+002 9.0000e+001 </UnitCellParameters>
222		- <DistanceFromInputUnitCell> 1.9649e-005 </DistanceFromInputUnitCell>
	230	+ <DistanceFromInputUnitCell> 4.4327e-003 </DistanceFromInputUnitCell>
223	231	</UnitCellCandidate>
224	232
225		- <UnitCellCandidate number="0302">
	233	+ <UnitCellCandidate number="03010">
226	234	<CrystalSystem> Monoclinic(B) </CrystalSystem>
227	235
228	236	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
229	237	<UnitCellParameters> 2.6693e+001 1.8896e+001 1.8862e+001 9.0000e+001 1.3493e+002 9.0000e+001 </UnitCellParameters>
230		- <DistanceFromInputUnitCell> 3.1121e-005 </DistanceFromInputUnitCell>
	238	+ <DistanceFromInputUnitCell> 5.5786e-003 </DistanceFromInputUnitCell>
231	239	</UnitCellCandidate>
232	240
233		- <UnitCellCandidate number="0307">
	241	+ <UnitCellCandidate number="03010">
234	242	<CrystalSystem> Monoclinic(B) </CrystalSystem>
235	243
236	244	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
237	245	<UnitCellParameters> 1.8896e+001 2.6707e+001 1.6348e+001 9.0000e+001 1.2527e+002 9.0000e+001 </UnitCellParameters>
238		- <DistanceFromInputUnitCell> 3.6356e-005 </DistanceFromInputUnitCell>
	246	+ <DistanceFromInputUnitCell> 6.0296e-003 </DistanceFromInputUnitCell>
239	247	</UnitCellCandidate>
240	248
241	249

--- BLDConograph_ver1/trunk/sample/sample5(Hexagonal;23.1,23.1,10.7,90,90,120)/output/M402-pf-119673.out.xml (revision 31)

+++ BLDConograph_ver1/trunk/sample/sample5(Hexagonal;23.1,23.1,10.7,90,90,120)/output/M402-pf-119673.out.xml (revision 32)

		@@ -6,20 +6,20 @@
6	6	Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
7	7	using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
8	8
9		- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
	9	+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
10	10	Cubic(F) 0
11	11	Cubic(I) 0
12	12	Cubic(P) 0
13		- Hexagonal 1 8.8664e-005 : 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002
	13	+ Hexagonal 1 9.8254e-002 : 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002
14	14	Rhombohedral 0
15	15	Tetragonal(I) 0
16	16	Tetragonal(P) 0
17	17	Orthorhombic(F) 0
18	18	Orthorhombic(I) 0
19		- Orthorhombic(C) 3 8.2498e-005 : 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001
	19	+ Orthorhombic(C) 3 9.0828e-003 : 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001
20	20	Orthorhombic(P) 0
21		- Monoclinic(B) 6 4.0071e-005 : 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001
22		- Monoclinic(P) 1 8.0757e-005 : 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001
	21	+ Monoclinic(B) 6 6.3302e-003 : 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001
	22	+ Monoclinic(P) 1 9.8254e-002 : 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001
23	23
24	24	-->
25	25

		@@ -38,12 +38,12 @@
38	38
39	39	<!-- Candidates for Hexagonal -->
40	40
41		- <UnitCellCandidate number="1101">
	41	+ <UnitCellCandidate number="1102">
42	42	<CrystalSystem> Hexagonal </CrystalSystem>
43	43
44	44	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
45	45	<UnitCellParameters> 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
46		- <DistanceFromInputUnitCell> 8.8664e-005 </DistanceFromInputUnitCell>
	46	+ <DistanceFromInputUnitCell> 9.8254e-002 </DistanceFromInputUnitCell>
47	47	</UnitCellCandidate>
48	48
49	49

		@@ -70,28 +70,28 @@
70	70
71	71	<!-- Candidates for Orthorhombic(C) -->
72	72
73		- <UnitCellCandidate number="0501">
	73	+ <UnitCellCandidate number="0504">
74	74	<CrystalSystem> Orthorhombic(C) </CrystalSystem>
75	75
76	76	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
77	77	<UnitCellParameters> 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
78		- <DistanceFromInputUnitCell> 8.2498e-005 </DistanceFromInputUnitCell>
	78	+ <DistanceFromInputUnitCell> 9.0828e-003 </DistanceFromInputUnitCell>
79	79	</UnitCellCandidate>
80	80
81		- <UnitCellCandidate number="0503">
	81	+ <UnitCellCandidate number="0504">
82	82	<CrystalSystem> Orthorhombic(C) </CrystalSystem>
83	83
84	84	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
85	85	<UnitCellParameters> 2.2892e+001 4.0081e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
86		- <DistanceFromInputUnitCell> 8.5964e-005 </DistanceFromInputUnitCell>
	86	+ <DistanceFromInputUnitCell> 9.2717e-003 </DistanceFromInputUnitCell>
87	87	</UnitCellCandidate>
88	88
89		- <UnitCellCandidate number="0502">
	89	+ <UnitCellCandidate number="0504">
90	90	<CrystalSystem> Orthorhombic(C) </CrystalSystem>
91	91
92	92	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
93	93	<UnitCellParameters> 2.3000e+001 3.9890e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
94		- <DistanceFromInputUnitCell> 9.5042e-005 </DistanceFromInputUnitCell>
	94	+ <DistanceFromInputUnitCell> 9.7489e-003 </DistanceFromInputUnitCell>
95	95	</UnitCellCandidate>
96	96
97	97

		@@ -102,52 +102,52 @@
102	102
103	103	<!-- Candidates for Monoclinic(B) -->
104	104
105		- <UnitCellCandidate number="0301">
	105	+ <UnitCellCandidate number="0307">
106	106	<CrystalSystem> Monoclinic(B) </CrystalSystem>
107	107
108	108	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109	109	<UnitCellParameters> 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001 </UnitCellParameters>
110		- <DistanceFromInputUnitCell> 4.0071e-005 </DistanceFromInputUnitCell>
	110	+ <DistanceFromInputUnitCell> 6.3302e-003 </DistanceFromInputUnitCell>
111	111	</UnitCellCandidate>
112	112
113		- <UnitCellCandidate number="0305">
	113	+ <UnitCellCandidate number="0307">
114	114	<CrystalSystem> Monoclinic(B) </CrystalSystem>
115	115
116	116	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
117	117	<UnitCellParameters> 2.2894e+001 4.0081e+001 1.0654e+001 9.0000e+001 9.0883e+001 9.0000e+001 </UnitCellParameters>
118		- <DistanceFromInputUnitCell> 4.0834e-005 </DistanceFromInputUnitCell>
	118	+ <DistanceFromInputUnitCell> 6.3901e-003 </DistanceFromInputUnitCell>
119	119	</UnitCellCandidate>
120	120
121		- <UnitCellCandidate number="0303">
	121	+ <UnitCellCandidate number="0307">
122	122	<CrystalSystem> Monoclinic(B) </CrystalSystem>
123	123
124	124	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
125	125	<UnitCellParameters> 2.3001e+001 3.9890e+001 1.0653e+001 9.0000e+001 9.0632e+001 9.0000e+001 </UnitCellParameters>
126		- <DistanceFromInputUnitCell> 9.9318e-005 </DistanceFromInputUnitCell>
	126	+ <DistanceFromInputUnitCell> 9.9659e-003 </DistanceFromInputUnitCell>
127	127	</UnitCellCandidate>
128	128
129		- <UnitCellCandidate number="0302">
	129	+ <UnitCellCandidate number="0307">
130	130	<CrystalSystem> Monoclinic(B) </CrystalSystem>
131	131
132	132	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
133	133	<UnitCellParameters> 2.5327e+001 3.9623e+001 1.0327e+001 9.0000e+001 1.1390e+002 9.0000e+001 </UnitCellParameters>
134		- <DistanceFromInputUnitCell> 1.6997e-003 </DistanceFromInputUnitCell>
	134	+ <DistanceFromInputUnitCell> 4.1228e-002 </DistanceFromInputUnitCell>
135	135	</UnitCellCandidate>
136	136
137		- <UnitCellCandidate number="0304">
	137	+ <UnitCellCandidate number="0307">
138	138	<CrystalSystem> Monoclinic(B) </CrystalSystem>
139	139
140	140	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
141	141	<UnitCellParameters> 2.5142e+001 3.9890e+001 1.0322e+001 9.0000e+001 1.1382e+002 9.0000e+001 </UnitCellParameters>
142		- <DistanceFromInputUnitCell> 2.2583e-003 </DistanceFromInputUnitCell>
	142	+ <DistanceFromInputUnitCell> 4.7522e-002 </DistanceFromInputUnitCell>
143	143	</UnitCellCandidate>
144	144
145		- <UnitCellCandidate number="0306">
	145	+ <UnitCellCandidate number="0307">
146	146	<CrystalSystem> Monoclinic(B) </CrystalSystem>
147	147
148	148	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
149	149	<UnitCellParameters> 2.4985e+001 4.0081e+001 1.0306e+001 9.0000e+001 1.1362e+002 9.0000e+001 </UnitCellParameters>
150		- <DistanceFromInputUnitCell> 2.3004e-003 </DistanceFromInputUnitCell>
	150	+ <DistanceFromInputUnitCell> 4.7963e-002 </DistanceFromInputUnitCell>
151	151	</UnitCellCandidate>
152	152
153	153

		@@ -154,12 +154,12 @@
154	154
155	155	<!-- Candidates for Monoclinic(P) -->
156	156
157		- <UnitCellCandidate number="0201">
	157	+ <UnitCellCandidate number="0202">
158	158	<CrystalSystem> Monoclinic(P) </CrystalSystem>
159	159
160	160	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
161	161	<UnitCellParameters> 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001 </UnitCellParameters>
162		- <DistanceFromInputUnitCell> 8.0757e-005 </DistanceFromInputUnitCell>
	162	+ <DistanceFromInputUnitCell> 9.8254e-002 </DistanceFromInputUnitCell>
163	163	</UnitCellCandidate>
164	164
165	165

--- BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/output/Acrinol-B-D8CuKa1.out.xml (nonexistent)

+++ BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/output/Acrinol-B-D8CuKa1.out.xml (revision 32)

		@@ -0,0 +1,127 @@
	1	+<?xml version="1.0" encoding="UTF-8"?>
	2	+<ZCodeParameters>
	3	+ <BLDConographOutput>
	4	+ <!-- Bravais lattice with minimal distance.
	5	+ (The distance between two unit cells is computed by
	6	+ Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
	7	+ using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
	8	+
	9	+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
	10	+ Cubic(F) 0
	11	+ Cubic(I) 0
	12	+ Cubic(P) 0
	13	+ Hexagonal 0
	14	+ Rhombohedral 0
	15	+ Tetragonal(I) 0
	16	+ Tetragonal(P) 0
	17	+ Orthorhombic(F) 1 3.8200e-02 : 1.1792e+01 1.3878e+01 4.1139e+01 9.0000e+01 9.0000e+01 9.0000e+01
	18	+ Orthorhombic(I) 0
	19	+ Orthorhombic(C) 0
	20	+ Orthorhombic(P) 0
	21	+ Monoclinic(C) 4 5.0505e-03 : 1.4031e+01 1.1792e+01 2.0946e+01 9.0000e+01 1.0088e+02 9.0000e+01
	22	+ Monoclinic(P) 1 1.3429e-01 : 9.0621e+00 2.0570e+01 9.0736e+00 9.0000e+01 9.8889e+01 9.0000e+01
	23	+
	24	+ -->
	25	+
	26	+
	27	+ <!-- Candidates for Cubic(F) -->
	28	+
	29	+
	30	+
	31	+ <!-- Candidates for Cubic(I) -->
	32	+
	33	+
	34	+
	35	+ <!-- Candidates for Cubic(P) -->
	36	+
	37	+
	38	+
	39	+ <!-- Candidates for Hexagonal -->
	40	+
	41	+
	42	+
	43	+ <!-- Candidates for Rhombohedral -->
	44	+
	45	+
	46	+
	47	+ <!-- Candidates for Tetragonal(I) -->
	48	+
	49	+
	50	+
	51	+ <!-- Candidates for Tetragonal(P) -->
	52	+
	53	+
	54	+
	55	+ <!-- Candidates for Orthorhombic(F) -->
	56	+
	57	+ <UnitCellCandidate number="0702">
	58	+ <CrystalSystem> Orthorhombic(F) </CrystalSystem>
	59	+
	60	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	61	+ <UnitCellParameters> 1.1792e+01 1.3878e+01 4.1139e+01 9.0000e+01 9.0000e+01 9.0000e+01 </UnitCellParameters>
	62	+ <DistanceFromInputUnitCell> 3.8200e-02 </DistanceFromInputUnitCell>
	63	+ </UnitCellCandidate>
	64	+
	65	+
	66	+
	67	+ <!-- Candidates for Orthorhombic(I) -->
	68	+
	69	+
	70	+
	71	+ <!-- Candidates for Orthorhombic(C) -->
	72	+
	73	+
	74	+
	75	+ <!-- Candidates for Orthorhombic(P) -->
	76	+
	77	+
	78	+
	79	+ <!-- Candidates for Monoclinic(C) -->
	80	+
	81	+ <UnitCellCandidate number="0305">
	82	+ <CrystalSystem> Monoclinic(C) </CrystalSystem>
	83	+
	84	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	85	+ <UnitCellParameters> 1.4031e+01 1.1792e+01 2.0946e+01 9.0000e+01 1.0088e+02 9.0000e+01 </UnitCellParameters>
	86	+ <DistanceFromInputUnitCell> 5.0505e-03 </DistanceFromInputUnitCell>
	87	+ </UnitCellCandidate>
	88	+
	89	+ <UnitCellCandidate number="0305">
	90	+ <CrystalSystem> Monoclinic(C) </CrystalSystem>
	91	+
	92	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	93	+ <UnitCellParameters> 9.1460e+00 4.1139e+01 9.1046e+00 9.0000e+01 1.0046e+02 9.0000e+01 </UnitCellParameters>
	94	+ <DistanceFromInputUnitCell> 3.6970e-02 </DistanceFromInputUnitCell>
	95	+ </UnitCellCandidate>
	96	+
	97	+ <UnitCellCandidate number="0305">
	98	+ <CrystalSystem> Monoclinic(C) </CrystalSystem>
	99	+
	100	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	101	+ <UnitCellParameters> 9.1305e+00 4.1139e+01 9.1169e+00 9.0000e+01 1.0049e+02 9.0000e+01 </UnitCellParameters>
	102	+ <DistanceFromInputUnitCell> 3.7350e-02 </DistanceFromInputUnitCell>
	103	+ </UnitCellCandidate>
	104	+
	105	+ <UnitCellCandidate number="0305">
	106	+ <CrystalSystem> Monoclinic(C) </CrystalSystem>
	107	+
	108	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	109	+ <UnitCellParameters> 1.1792e+01 4.1139e+01 9.0975e+00 9.0000e+01 1.3029e+02 9.0000e+01 </UnitCellParameters>
	110	+ <DistanceFromInputUnitCell> 3.8199e-02 </DistanceFromInputUnitCell>
	111	+ </UnitCellCandidate>
	112	+
	113	+
	114	+
	115	+ <!-- Candidates for Monoclinic(P) -->
	116	+
	117	+ <UnitCellCandidate number="0202">
	118	+ <CrystalSystem> Monoclinic(P) </CrystalSystem>
	119	+
	120	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	121	+ <UnitCellParameters> 9.0621e+00 2.0570e+01 9.0736e+00 9.0000e+01 9.8889e+01 9.0000e+01 </UnitCellParameters>
	122	+ <DistanceFromInputUnitCell> 1.3429e-01 </DistanceFromInputUnitCell>
	123	+ </UnitCellCandidate>
	124	+
	125	+
	126	+ </BLDConographOutput>
	127	+</ZCodeParameters>

--- BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/cntl.inp.xml (nonexistent)

+++ BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/cntl.inp.xml (revision 32)

		@@ -0,0 +1,9 @@
	1	+<ZCodeParameters>
	2	+ <BLDConographInputFile>
	3	+ <!-- Control parameters for calculation.-->
	4	+ <ControlParamFile> Acrinol-B-D8CuKa1.inp.xml </ControlParamFile>
	5	+
	6	+ <!-- Output file -->
	7	+ <OutputFile> output/Acrinol-B-D8CuKa1.out.xml </OutputFile>
	8	+ </BLDConographInputFile>
	9	+</ZCodeParameters>

--- BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/Acrinol-B-D8CuKa1.inp.xml (nonexistent)

+++ BLDConograph_ver1/trunk/sample/sample6(Monoclinic(C);14,11.8,20.9,90,101,90)/Acrinol-B-D8CuKa1.inp.xml (revision 32)

		@@ -0,0 +1,54 @@
	1	+<?xml version="1.0" encoding="UTF-8" ?>
	2	+<ZCodeParameters>
	3	+ <BLDConographParameters>
	4	+ <LatticeParameter>
	5	+ <!-- Parameters are not necessary to be Niggli-reduced. -->
	6	+ <a> 9.1568e+000 </a>
	7	+ <b> 9.1712e+000 </b>
	8	+ <c> 2.0946e+001 </c>
	9	+ <alpha> 8.1634e+001 </alpha>
	10	+ <beta> 8.1751e+001 </beta>
	11	+ <gamma> 8.0086e+001 </gamma>
	12	+ </LatticeParameter>
	13	+
	14	+ <Resolution>
	15	+ <!-- This parameter is used to judge if a lattice and another lattice with higher symmetry
	16	+ are equivalent or not.
	17	+ For Delone reduced metric tensors (sij) and (tij) of two reciprocal lattices,
	18	+ two lattices are judged to be equivalent if the following relative differences are smaller than this parameter,
	19	+ 1. \| sii - tii \| / max{sii, tii}.
	20	+ 2. \| (sii + sjj - sij * 2) - (tii + tjj - tij * 2) \| / max{sii + sjj - sij * 2, tii + tjj - tij * 2}.
	21	+ -->
	22	+ 0.1
	23	+ </Resolution>
	24	+
	25	+ <DoesPrudentSymmetrySearch>
	26	+ <!-- 0:quick search, 1:prudent search) -->
	27	+ 0
	28	+ </DoesPrudentSymmetrySearch>
	29	+
	30	+ <!-- Bravais types to execute Bravais lattice determination (0:No, 1:Yes) -->
	31	+ <OutputTriclinic> 1 </OutputTriclinic>
	32	+ <OutputMonoclinicP> 1 </OutputMonoclinicP>
	33	+ <OutputMonoclinicB> 1 </OutputMonoclinicB>
	34	+ <OutputOrthorhombicP> 1 </OutputOrthorhombicP>
	35	+ <OutputOrthorhombicB> 1 </OutputOrthorhombicB>
	36	+ <OutputOrthorhombicI> 1 </OutputOrthorhombicI>
	37	+ <OutputOrthorhombicF> 1 </OutputOrthorhombicF>
	38	+ <OutputTetragonalP> 1 </OutputTetragonalP>
	39	+ <OutputTetragonalI> 1 </OutputTetragonalI>
	40	+ <OutputRhombohedral> 1 </OutputRhombohedral>
	41	+ <OutputHexagonal> 1 </OutputHexagonal>
	42	+ <OutputCubicP> 1 </OutputCubicP>
	43	+ <OutputCubicI> 1 </OutputCubicI>
	44	+ <OutputCubicF> 1 </OutputCubicF>
	45	+
	46	+ <AxisForRhombohedralSymmetry> <!-- "Rhombohedral" or "Hexagonal" -->
	47	+ Hexagonal
	48	+ </AxisForRhombohedralSymmetry>
	49	+ <AxisForBaseCenteredSymmetry> <!-- "A", "B", or "C" -->
	50	+ B
	51	+ </AxisForBaseCenteredSymmetry>
	52	+ </BLDConographParameters>
	53	+</ZCodeParameters>
	54	+
		\ No newline at end of file

--- BLDConograph_ver1/trunk/sample/sample4(Cubic(F);5.27,5.27,5.27,90,90,90)/output/CeO2_matsushita.out.xml (revision 31)

+++ BLDConograph_ver1/trunk/sample/sample4(Cubic(F);5.27,5.27,5.27,90,90,90)/output/CeO2_matsushita.out.xml (revision 32)

		@@ -6,19 +6,19 @@
6	6	Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
7	7	using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
8	8
9		- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
10		- Cubic(F) 1 2.7908e-004 : 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001
	9	+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
	10	+ Cubic(F) 1 1.6706e-002 : 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001
11	11	Cubic(I) 0
12	12	Cubic(P) 0
13	13	Hexagonal 0
14		- Rhombohedral 4 2.4581e-004 : 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002
15		- Tetragonal(I) 2 1.5574e-004 : 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001
	14	+ Rhombohedral 4 1.5678e-002 : 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002
	15	+ Tetragonal(I) 3 1.2480e-002 : 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001
16	16	Tetragonal(P) 0
17		- Orthorhombic(F) 1 1.5518e-004 : 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001
18		- Orthorhombic(I) 2 1.5746e-004 : 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001
	17	+ Orthorhombic(F) 1 1.2457e-002 : 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001
	18	+ Orthorhombic(I) 3 1.2548e-002 : 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001
19	19	Orthorhombic(C) 0
20	20	Orthorhombic(P) 0
21		- Monoclinic(B) 9 6.3855e-005 : 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001
	21	+ Monoclinic(B) 9 7.9909e-003 : 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001
22	22	Monoclinic(P) 0
23	23
24	24	-->

		@@ -26,12 +26,12 @@
26	26
27	27	<!-- Candidates for Cubic(F) -->
28	28
29		- <UnitCellCandidate number="1401">
	29	+ <UnitCellCandidate number="1402">
30	30	<CrystalSystem> Cubic(F) </CrystalSystem>
31	31
32	32	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
33	33	<UnitCellParameters> 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
34		- <DistanceFromInputUnitCell> 2.7908e-004 </DistanceFromInputUnitCell>
	34	+ <DistanceFromInputUnitCell> 1.6706e-002 </DistanceFromInputUnitCell>
35	35	</UnitCellCandidate>
36	36
37	37

		@@ -50,7 +50,7 @@
50	50
51	51	<!-- Candidates for Rhombohedral -->
52	52
53		- <UnitCellCandidate number="1002">
	53	+ <UnitCellCandidate number="1005">
54	54	<CrystalSystem> Rhombohedral </CrystalSystem>
55	55
56	56	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -57,10 +57,10 @@
57	57	<UnitCellParameters axis="Rhombohedral"> 3.7268e+000 3.7268e+000 3.7268e+000 6.0038e+001 6.0038e+001 6.0038e+001 </UnitCellParameters>
58	58	<UnitCellParameters axis="Hexagonal"> 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
59	59
60		- <DistanceFromInputUnitCell> 2.4581e-004 </DistanceFromInputUnitCell>
	60	+ <DistanceFromInputUnitCell> 1.5678e-002 </DistanceFromInputUnitCell>
61	61	</UnitCellCandidate>
62	62
63		- <UnitCellCandidate number="1004">
	63	+ <UnitCellCandidate number="1005">
64	64	<CrystalSystem> Rhombohedral </CrystalSystem>
65	65
66	66	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -67,10 +67,10 @@
67	67	<UnitCellParameters axis="Rhombohedral"> 3.7290e+000 3.7290e+000 3.7290e+000 5.9984e+001 5.9984e+001 5.9984e+001 </UnitCellParameters>
68	68	<UnitCellParameters axis="Hexagonal"> 3.7281e+000 3.7281e+000 9.1353e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
69	69
70		- <DistanceFromInputUnitCell> 2.4670e-004 </DistanceFromInputUnitCell>
	70	+ <DistanceFromInputUnitCell> 1.5707e-002 </DistanceFromInputUnitCell>
71	71	</UnitCellCandidate>
72	72
73		- <UnitCellCandidate number="1001">
	73	+ <UnitCellCandidate number="1005">
74	74	<CrystalSystem> Rhombohedral </CrystalSystem>
75	75
76	76	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -77,10 +77,10 @@
77	77	<UnitCellParameters axis="Rhombohedral"> 3.7293e+000 3.7293e+000 3.7293e+000 6.0000e+001 6.0000e+001 6.0000e+001 </UnitCellParameters>
78	78	<UnitCellParameters axis="Hexagonal"> 3.7293e+000 3.7293e+000 9.1349e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
79	79
80		- <DistanceFromInputUnitCell> 2.5048e-004 </DistanceFromInputUnitCell>
	80	+ <DistanceFromInputUnitCell> 1.5827e-002 </DistanceFromInputUnitCell>
81	81	</UnitCellCandidate>
82	82
83		- <UnitCellCandidate number="1003">
	83	+ <UnitCellCandidate number="1005">
84	84	<CrystalSystem> Rhombohedral </CrystalSystem>
85	85
86	86	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -87,7 +87,7 @@
87	87	<UnitCellParameters axis="Rhombohedral"> 3.7283e+000 3.7283e+000 3.7283e+000 6.0002e+001 6.0002e+001 6.0002e+001 </UnitCellParameters>
88	88	<UnitCellParameters axis="Hexagonal"> 3.7284e+000 3.7284e+000 9.1322e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
89	89
90		- <DistanceFromInputUnitCell> 2.7523e-004 </DistanceFromInputUnitCell>
	90	+ <DistanceFromInputUnitCell> 1.6590e-002 </DistanceFromInputUnitCell>
91	91	</UnitCellCandidate>
92	92
93	93

		@@ -94,24 +94,32 @@
94	94
95	95	<!-- Candidates for Tetragonal(I) -->
96	96
97		- <UnitCellCandidate number="0901">
	97	+ <UnitCellCandidate number="0904">
98	98	<CrystalSystem> Tetragonal(I) </CrystalSystem>
99	99
100	100	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
101	101	<UnitCellParameters> 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
102		- <DistanceFromInputUnitCell> 1.5574e-004 </DistanceFromInputUnitCell>
	102	+ <DistanceFromInputUnitCell> 1.2480e-002 </DistanceFromInputUnitCell>
103	103	</UnitCellCandidate>
104	104
105		- <UnitCellCandidate number="0902">
	105	+ <UnitCellCandidate number="0904">
106	106	<CrystalSystem> Tetragonal(I) </CrystalSystem>
107	107
108	108	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109	109	<UnitCellParameters> 3.7268e+000 3.7268e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
110		- <DistanceFromInputUnitCell> 2.3895e-004 </DistanceFromInputUnitCell>
	110	+ <DistanceFromInputUnitCell> 1.5458e-002 </DistanceFromInputUnitCell>
111	111	</UnitCellCandidate>
112	112
	113	+ <UnitCellCandidate number="0904">
	114	+ <CrystalSystem> Tetragonal(I) </CrystalSystem>
113	115
	116	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	117	+ <UnitCellParameters> 3.7277e+000 3.7277e+000 5.2737e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
	118	+ <DistanceFromInputUnitCell> 1.6358e-002 </DistanceFromInputUnitCell>
	119	+ </UnitCellCandidate>
114	120
	121	+
	122	+
115	123	<!-- Candidates for Tetragonal(P) -->
116	124
117	125

		@@ -118,12 +126,12 @@
118	126
119	127	<!-- Candidates for Orthorhombic(F) -->
120	128
121		- <UnitCellCandidate number="0701">
	129	+ <UnitCellCandidate number="0702">
122	130	<CrystalSystem> Orthorhombic(F) </CrystalSystem>
123	131
124	132	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
125	133	<UnitCellParameters> 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
126		- <DistanceFromInputUnitCell> 1.5518e-004 </DistanceFromInputUnitCell>
	134	+ <DistanceFromInputUnitCell> 1.2457e-002 </DistanceFromInputUnitCell>
127	135	</UnitCellCandidate>
128	136
129	137

		@@ -130,24 +138,32 @@
130	138
131	139	<!-- Candidates for Orthorhombic(I) -->
132	140
133		- <UnitCellCandidate number="0601">
	141	+ <UnitCellCandidate number="0604">
134	142	<CrystalSystem> Orthorhombic(I) </CrystalSystem>
135	143
136	144	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
137	145	<UnitCellParameters> 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
138		- <DistanceFromInputUnitCell> 1.5746e-004 </DistanceFromInputUnitCell>
	146	+ <DistanceFromInputUnitCell> 1.2548e-002 </DistanceFromInputUnitCell>
139	147	</UnitCellCandidate>
140	148
141		- <UnitCellCandidate number="0602">
	149	+ <UnitCellCandidate number="0604">
142	150	<CrystalSystem> Orthorhombic(I) </CrystalSystem>
143	151
144	152	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
145	153	<UnitCellParameters> 3.7250e+000 3.7286e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
146		- <DistanceFromInputUnitCell> 2.0759e-004 </DistanceFromInputUnitCell>
	154	+ <DistanceFromInputUnitCell> 1.4408e-002 </DistanceFromInputUnitCell>
147	155	</UnitCellCandidate>
148	156
	157	+ <UnitCellCandidate number="0604">
	158	+ <CrystalSystem> Orthorhombic(I) </CrystalSystem>
149	159
	160	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	161	+ <UnitCellParameters> 3.7269e+000 3.7286e+000 5.2737e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
	162	+ <DistanceFromInputUnitCell> 1.6450e-002 </DistanceFromInputUnitCell>
	163	+ </UnitCellCandidate>
150	164
	165	+
	166	+
151	167	<!-- Candidates for Orthorhombic(C) -->
152	168
153	169

		@@ -158,76 +174,76 @@
158	174
159	175	<!-- Candidates for Monoclinic(B) -->
160	176
161		- <UnitCellCandidate number="0305">
	177	+ <UnitCellCandidate number="03010">
162	178	<CrystalSystem> Monoclinic(B) </CrystalSystem>
163	179
164	180	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
165	181	<UnitCellParameters> 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001 </UnitCellParameters>
166		- <DistanceFromInputUnitCell> 6.3855e-005 </DistanceFromInputUnitCell>
	182	+ <DistanceFromInputUnitCell> 7.9909e-003 </DistanceFromInputUnitCell>
167	183	</UnitCellCandidate>
168	184
169		- <UnitCellCandidate number="0309">
	185	+ <UnitCellCandidate number="03010">
170	186	<CrystalSystem> Monoclinic(B) </CrystalSystem>
171	187
172	188	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
173	189	<UnitCellParameters> 5.2672e+000 5.2764e+000 3.7250e+000 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters>
174		- <DistanceFromInputUnitCell> 1.0039e-004 </DistanceFromInputUnitCell>
	190	+ <DistanceFromInputUnitCell> 1.0019e-002 </DistanceFromInputUnitCell>
175	191	</UnitCellCandidate>
176	192
177		- <UnitCellCandidate number="0307">
	193	+ <UnitCellCandidate number="03010">
178	194	<CrystalSystem> Monoclinic(B) </CrystalSystem>
179	195
180	196	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
181	197	<UnitCellParameters> 5.2737e+000 5.2672e+000 3.7291e+000 9.0000e+001 1.3497e+002 9.0000e+001 </UnitCellParameters>
182		- <DistanceFromInputUnitCell> 1.5690e-004 </DistanceFromInputUnitCell>
	198	+ <DistanceFromInputUnitCell> 1.2526e-002 </DistanceFromInputUnitCell>
183	199	</UnitCellCandidate>
184	200
185		- <UnitCellCandidate number="0308">
	201	+ <UnitCellCandidate number="03010">
186	202	<CrystalSystem> Monoclinic(B) </CrystalSystem>
187	203
188	204	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
189	205	<UnitCellParameters> 5.2672e+000 5.2737e+000 3.7269e+000 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters>
190		- <DistanceFromInputUnitCell> 1.6031e-004 </DistanceFromInputUnitCell>
	206	+ <DistanceFromInputUnitCell> 1.2661e-002 </DistanceFromInputUnitCell>
191	207	</UnitCellCandidate>
192	208
193		- <UnitCellCandidate number="0306">
	209	+ <UnitCellCandidate number="03010">
194	210	<CrystalSystem> Monoclinic(B) </CrystalSystem>
195	211
196	212	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
197	213	<UnitCellParameters> 6.4537e+000 3.7291e+000 3.7310e+000 9.0000e+001 1.2530e+002 9.0000e+001 </UnitCellParameters>
198		- <DistanceFromInputUnitCell> 1.6206e-004 </DistanceFromInputUnitCell>
	214	+ <DistanceFromInputUnitCell> 1.2730e-002 </DistanceFromInputUnitCell>
199	215	</UnitCellCandidate>
200	216
201		- <UnitCellCandidate number="0301">
	217	+ <UnitCellCandidate number="03010">
202	218	<CrystalSystem> Monoclinic(B) </CrystalSystem>
203	219
204	220	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
205	221	<UnitCellParameters> 6.4567e+000 3.7286e+000 3.7250e+000 9.0000e+001 1.2519e+002 9.0000e+001 </UnitCellParameters>
206		- <DistanceFromInputUnitCell> 1.8191e-004 </DistanceFromInputUnitCell>
	222	+ <DistanceFromInputUnitCell> 1.3487e-002 </DistanceFromInputUnitCell>
207	223	</UnitCellCandidate>
208	224
209		- <UnitCellCandidate number="0302">
	225	+ <UnitCellCandidate number="03010">
210	226	<CrystalSystem> Monoclinic(B) </CrystalSystem>
211	227
212	228	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
213	229	<UnitCellParameters> 6.4607e+000 3.7250e+000 3.7286e+000 9.0000e+001 1.2524e+002 9.0000e+001 </UnitCellParameters>
214		- <DistanceFromInputUnitCell> 2.0309e-004 </DistanceFromInputUnitCell>
	230	+ <DistanceFromInputUnitCell> 1.4251e-002 </DistanceFromInputUnitCell>
215	231	</UnitCellCandidate>
216	232
217		- <UnitCellCandidate number="0303">
	233	+ <UnitCellCandidate number="03010">
218	234	<CrystalSystem> Monoclinic(B) </CrystalSystem>
219	235
220	236	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
221	237	<UnitCellParameters> 6.4545e+000 3.7286e+000 3.7269e+000 9.0000e+001 1.2521e+002 9.0000e+001 </UnitCellParameters>
222		- <DistanceFromInputUnitCell> 2.2453e-004 </DistanceFromInputUnitCell>
	238	+ <DistanceFromInputUnitCell> 1.4984e-002 </DistanceFromInputUnitCell>
223	239	</UnitCellCandidate>
224	240
225		- <UnitCellCandidate number="0304">
	241	+ <UnitCellCandidate number="03010">
226	242	<CrystalSystem> Monoclinic(B) </CrystalSystem>
227	243
228	244	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
229	245	<UnitCellParameters> 6.4577e+000 3.7269e+000 3.7286e+000 9.0000e+001 1.2525e+002 9.0000e+001 </UnitCellParameters>
230		- <DistanceFromInputUnitCell> 2.9314e-004 </DistanceFromInputUnitCell>
	246	+ <DistanceFromInputUnitCell> 1.7121e-002 </DistanceFromInputUnitCell>
231	247	</UnitCellCandidate>
232	248
233	249

--- BLDConograph_ver1/trunk/sample/sample7(Rhombohedral;4.76,4.76,13,90,90,120)/output/Alumina676.out.xml (revision 31)

+++ BLDConograph_ver1/trunk/sample/sample7(Rhombohedral;4.76,4.76,13,90,90,120)/output/Alumina676.out.xml (revision 32)

		@@ -6,19 +6,19 @@
6	6	Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
7	7	using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
8	8
9		- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
10		- Cubic(F) 1 1.3360e-002 : 6.9817e+000 6.9817e+000 6.9817e+000 9.0000e+001 9.0000e+001 9.0000e+001
	9	+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
	10	+ Cubic(F) 1 1.1558e-001 : 6.9817e+000 6.9817e+000 6.9817e+000 9.0000e+001 9.0000e+001 9.0000e+001
11	11	Cubic(I) 0
12	12	Cubic(P) 0
13	13	Hexagonal 0
14		- Rhombohedral 1 1.9064e-003 : 4.7554e+000 4.7554e+000 1.3071e+001 9.0000e+001 9.0000e+001 1.2000e+002
15		- Tetragonal(I) 2 1.2991e-002 : 4.9579e+000 4.9579e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001
	14	+ Rhombohedral 1 4.3662e-002 : 4.7554e+000 4.7554e+000 1.3071e+001 9.0000e+001 9.0000e+001 1.2000e+002
	15	+ Tetragonal(I) 3 1.1018e-001 : 4.9024e+000 4.9024e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001
16	16	Tetragonal(P) 0
17		- Orthorhombic(F) 1 1.2136e-002 : 6.9231e+000 6.9429e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001
18		- Orthorhombic(I) 2 1.1119e-002 : 4.7829e+000 5.1537e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001
	17	+ Orthorhombic(F) 1 1.1016e-001 : 6.9231e+000 6.9429e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001
	18	+ Orthorhombic(I) 3 9.2287e-002 : 4.7428e+000 5.0793e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001
19	19	Orthorhombic(C) 0
20	20	Orthorhombic(P) 0
21		- Monoclinic(B) 5 2.9066e-004 : 8.3053e+000 4.7428e+000 5.1093e+000 9.0000e+001 1.2149e+002 9.0000e+001
	21	+ Monoclinic(B) 5 1.7049e-002 : 8.3053e+000 4.7428e+000 5.1093e+000 9.0000e+001 1.2149e+002 9.0000e+001
22	22	Monoclinic(P) 0
23	23
24	24	-->

		@@ -26,12 +26,12 @@
26	26
27	27	<!-- Candidates for Cubic(F) -->
28	28
29		- <UnitCellCandidate number="1401">
	29	+ <UnitCellCandidate number="1402">
30	30	<CrystalSystem> Cubic(F) </CrystalSystem>
31	31
32	32	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
33	33	<UnitCellParameters> 6.9817e+000 6.9817e+000 6.9817e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
34		- <DistanceFromInputUnitCell> 1.3360e-002 </DistanceFromInputUnitCell>
	34	+ <DistanceFromInputUnitCell> 1.1558e-001 </DistanceFromInputUnitCell>
35	35	</UnitCellCandidate>
36	36
37	37

		@@ -50,7 +50,7 @@
50	50
51	51	<!-- Candidates for Rhombohedral -->
52	52
53		- <UnitCellCandidate number="1001">
	53	+ <UnitCellCandidate number="1002">
54	54	<CrystalSystem> Rhombohedral </CrystalSystem>
55	55
56	56	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->

		@@ -57,7 +57,7 @@
57	57	<UnitCellParameters axis="Rhombohedral"> 5.1498e+000 5.1498e+000 5.1498e+000 5.4994e+001 5.4994e+001 5.4994e+001 </UnitCellParameters>
58	58	<UnitCellParameters axis="Hexagonal"> 4.7554e+000 4.7554e+000 1.3071e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
59	59
60		- <DistanceFromInputUnitCell> 1.9064e-003 </DistanceFromInputUnitCell>
	60	+ <DistanceFromInputUnitCell> 4.3662e-002 </DistanceFromInputUnitCell>
61	61	</UnitCellCandidate>
62	62
63	63

		@@ -64,20 +64,28 @@
64	64
65	65	<!-- Candidates for Tetragonal(I) -->
66	66
67		- <UnitCellCandidate number="0901">
	67	+ <UnitCellCandidate number="0904">
68	68	<CrystalSystem> Tetragonal(I) </CrystalSystem>
69	69
70	70	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	71	+ <UnitCellParameters> 4.9024e+000 4.9024e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
	72	+ <DistanceFromInputUnitCell> 1.1018e-001 </DistanceFromInputUnitCell>
	73	+ </UnitCellCandidate>
	74	+
	75	+ <UnitCellCandidate number="0904">
	76	+ <CrystalSystem> Tetragonal(I) </CrystalSystem>
	77	+
	78	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
71	79	<UnitCellParameters> 4.9579e+000 4.9579e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
72		- <DistanceFromInputUnitCell> 1.2991e-002 </DistanceFromInputUnitCell>
	80	+ <DistanceFromInputUnitCell> 1.1398e-001 </DistanceFromInputUnitCell>
73	81	</UnitCellCandidate>
74	82
75		- <UnitCellCandidate number="0902">
	83	+ <UnitCellCandidate number="0904">
76	84	<CrystalSystem> Tetragonal(I) </CrystalSystem>
77	85
78	86	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
79	87	<UnitCellParameters> 4.9507e+000 4.9507e+000 6.9429e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
80		- <DistanceFromInputUnitCell> 1.3135e-002 </DistanceFromInputUnitCell>
	88	+ <DistanceFromInputUnitCell> 1.1461e-001 </DistanceFromInputUnitCell>
81	89	</UnitCellCandidate>
82	90
83	91

		@@ -88,12 +96,12 @@
88	96
89	97	<!-- Candidates for Orthorhombic(F) -->
90	98
91		- <UnitCellCandidate number="0701">
	99	+ <UnitCellCandidate number="0702">
92	100	<CrystalSystem> Orthorhombic(F) </CrystalSystem>
93	101
94	102	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
95	103	<UnitCellParameters> 6.9231e+000 6.9429e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
96		- <DistanceFromInputUnitCell> 1.2136e-002 </DistanceFromInputUnitCell>
	104	+ <DistanceFromInputUnitCell> 1.1016e-001 </DistanceFromInputUnitCell>
97	105	</UnitCellCandidate>
98	106
99	107

		@@ -100,20 +108,28 @@
100	108
101	109	<!-- Candidates for Orthorhombic(I) -->
102	110
103		- <UnitCellCandidate number="0601">
	111	+ <UnitCellCandidate number="0604">
104	112	<CrystalSystem> Orthorhombic(I) </CrystalSystem>
105	113
106	114	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
	115	+ <UnitCellParameters> 4.7428e+000 5.0793e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
	116	+ <DistanceFromInputUnitCell> 9.2287e-002 </DistanceFromInputUnitCell>
	117	+ </UnitCellCandidate>
	118	+
	119	+ <UnitCellCandidate number="0604">
	120	+ <CrystalSystem> Orthorhombic(I) </CrystalSystem>
	121	+
	122	+ <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
107	123	<UnitCellParameters> 4.7829e+000 5.1537e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
108		- <DistanceFromInputUnitCell> 1.1119e-002 </DistanceFromInputUnitCell>
	124	+ <DistanceFromInputUnitCell> 1.0545e-001 </DistanceFromInputUnitCell>
109	125	</UnitCellCandidate>
110	126
111		- <UnitCellCandidate number="0602">
	127	+ <UnitCellCandidate number="0604">
112	128	<CrystalSystem> Orthorhombic(I) </CrystalSystem>
113	129
114	130	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
115	131	<UnitCellParameters> 4.7789e+000 5.1425e+000 6.9429e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters>
116		- <DistanceFromInputUnitCell> 1.1359e-002 </DistanceFromInputUnitCell>
	132	+ <DistanceFromInputUnitCell> 1.0658e-001 </DistanceFromInputUnitCell>
117	133	</UnitCellCandidate>
118	134
119	135

		@@ -128,44 +144,44 @@
128	144
129	145	<!-- Candidates for Monoclinic(B) -->
130	146
131		- <UnitCellCandidate number="0301">
	147	+ <UnitCellCandidate number="0306">
132	148	<CrystalSystem> Monoclinic(B) </CrystalSystem>
133	149
134	150	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
135	151	<UnitCellParameters> 8.3053e+000 4.7428e+000 5.1093e+000 9.0000e+001 1.2149e+002 9.0000e+001 </UnitCellParameters>
136		- <DistanceFromInputUnitCell> 2.9066e-004 </DistanceFromInputUnitCell>
	152	+ <DistanceFromInputUnitCell> 1.7049e-002 </DistanceFromInputUnitCell>
137	153	</UnitCellCandidate>
138	154
139		- <UnitCellCandidate number="0303">
	155	+ <UnitCellCandidate number="0306">
140	156	<CrystalSystem> Monoclinic(B) </CrystalSystem>
141	157
142	158	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
143	159	<UnitCellParameters> 8.2339e+000 4.7829e+000 5.1819e+000 9.0000e+001 1.2278e+002 9.0000e+001 </UnitCellParameters>
144		- <DistanceFromInputUnitCell> 1.6289e-003 </DistanceFromInputUnitCell>
	160	+ <DistanceFromInputUnitCell> 4.0360e-002 </DistanceFromInputUnitCell>
145	161	</UnitCellCandidate>
146	162
147		- <UnitCellCandidate number="0302">
	163	+ <UnitCellCandidate number="0306">
148	164	<CrystalSystem> Monoclinic(B) </CrystalSystem>
149	165
150	166	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
151	167	<UnitCellParameters> 8.2403e+000 4.7789e+000 5.1711e+000 9.0000e+001 1.2259e+002 9.0000e+001 </UnitCellParameters>
152		- <DistanceFromInputUnitCell> 1.8733e-003 </DistanceFromInputUnitCell>
	168	+ <DistanceFromInputUnitCell> 4.3282e-002 </DistanceFromInputUnitCell>
153	169	</UnitCellCandidate>
154	170
155		- <UnitCellCandidate number="0305">
	171	+ <UnitCellCandidate number="0306">
156	172	<CrystalSystem> Monoclinic(B) </CrystalSystem>
157	173
158	174	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
159	175	<UnitCellParameters> 6.9623e+000 6.9231e+000 4.7839e+000 9.0000e+001 1.3225e+002 9.0000e+001 </UnitCellParameters>
160		- <DistanceFromInputUnitCell> 1.0107e-002 </DistanceFromInputUnitCell>
	176	+ <DistanceFromInputUnitCell> 1.0053e-001 </DistanceFromInputUnitCell>
161	177	</UnitCellCandidate>
162	178
163		- <UnitCellCandidate number="0304">
	179	+ <UnitCellCandidate number="0306">
164	180	<CrystalSystem> Monoclinic(B) </CrystalSystem>
165	181
166	182	<!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
167	183	<UnitCellParameters> 8.4056e+000 5.1537e+000 4.7829e+000 9.0000e+001 1.2455e+002 9.0000e+001 </UnitCellParameters>
168		- <DistanceFromInputUnitCell> 1.1117e-002 </DistanceFromInputUnitCell>
	184	+ <DistanceFromInputUnitCell> 1.0544e-001 </DistanceFromInputUnitCell>
169	185	</UnitCellCandidate>
170	186
171	187

--- BLDConograph_ver1/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc (revision 31)

+++ BLDConograph_ver1/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc (revision 32)

		@@ -758,7 +758,7 @@
758	758	if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
759	759
760	760	tmat = put_transform_matrix_row3to4(it->first);
761		- putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat);
	761	+ if( !putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat) ) continue;
762	762
763	763	S_red_base.insert( SymMat43_Double(S2_red, tmat) );
764	764	}

--- BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.cc (revision 31)

+++ BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.cc (revision 32)

		@@ -184,7 +184,6 @@
184	184	setInverseOfBuergerReducedForm(trans_mat, S); // Set m_S_red from S.
185	185	}
186	186
187		-
188	187	ZErrorMessage LatticeFigureOfMerit::setLatticeConstants(const BravaisType& brat, const SymMat<Double>& Sval)
189	188	{
190	189	assert( Sval.size()==3 );

--- BLDConograph_ver1/trunk/src/lattice_symmetry/lattice_symmetry.cc (revision 31)

+++ BLDConograph_ver1/trunk/src/lattice_symmetry/lattice_symmetry.cc (revision 32)

		@@ -57,13 +57,6 @@
57	57	}
58	58
59	59
60		-inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Double& resol)
61		-{
62		- // S(i, i) + S(j, j) + \|S(i, j)\|2 < (S(i, i) + S(j, j) - \|S(i, j)\|2)*(1 + resol).
63		- return fabs( S(i,j) )( 4.0 + resol2.0) <= resol*(S(i,i) + S(j,j));
64		-}
65		-
66		-
67	60	static void insert_super_obtuse_equiv(const pair< NRMat<Int4>, SymMat<Double> >& S_super,
68	61	const Double& resol, const Double& Max_totalQ,
69	62	map<NRMat<Int4>, SymMat<Double> >& equivalent_tray)

--- BLDConograph_ver1/trunk/src/lattice_symmetry/check_equiv.hh (revision 31)

+++ BLDConograph_ver1/trunk/src/lattice_symmetry/check_equiv.hh (revision 32)

		@@ -34,13 +34,37 @@
34	34	const Double& resol)
35	35	{
36	36	Double diff = lhs - rhs;
37		- Double min_value = min( fabs(lhs), fabs(rhs) );
38		- if( fabs( diff ) <= min_value * resol ) return true;
	37	+ Double max_value = max( fabs(lhs), fabs(rhs) );
	38	+ if( fabs( diff ) <= max_value * resol ) return true;
39	39	return false;
40	40	}
41	41
	42	+inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Double& resol)
	43	+{
	44	+ return equiv_resol( S(i,i)+S(j,j)+S(i,j)2.0, S(i,i)+S(j,j)-S(i,j)2.0, resol);
	45	+}
42	46
	47	+inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Int4& l, const Double& resol)
	48	+{
	49	+ // Ki, Kj, Kl, Km, Kn -> Ki, -Kj, Kl, Kj+Km, Kj+Kn.
	50	+ // (Sii + Sjj + Sij2) + (Sjj + Sll + Sjl2) + (Sii + Sjj + Sll + Sij2 + Sjl2 + Sil*2)
	51	+ // = (Sii + Sjj - Sij2) + (Sjj + Sll - Sjl2) + (Sii + Sjj + Sll - Sij2 - Sjl2 + Sil*2).
	52	+ return equiv_resol(
	53	+ (S(i,i)+S(j,j)+S(l,l)+S(i,l)+(S(i,j)+S(j,l))2.0)2.0+S(j,j),
	54	+ (S(i,i)+S(j,j)+S(l,l)+S(i,l)-(S(i,j)+S(j,l))2.0)2.0+S(j,j), resol);
	55	+}
43	56
	57	+inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Int4& k, const Int4& l, const Double& resol)
	58	+{
	59	+ // Ki, Kj, Kk, Kl, Kn -> Ki+Kk, -Kj, -Kk, Kj+Kl, Kj+Kk+Kn
	60	+ // (Sii + Sjj + Sij2) + (Skk + Sll + Skl2) + (Sii + Sjj + Skk + Sij2 + Sjk2 + Sik2) + (Sjj + Skk + Sll + Sjk2 + Skl2 + Sjl2)
	61	+ // = (Sii + Sjj - Sij2) + (Skk + Sll - Skl2) + (Sii + Sjj + Skk - Sij2 - Sjk2 + Sik2) + (Sjj + Skk + Sll - Sjk2 - Skl2 + Sjl2).
	62	+ return equiv_resol(
	63	+ (S(i,i)+S(j,j)+S(k,k)+S(l,l)+S(i,k)+S(j,l)+(S(i,j)+S(j,k)+S(k,l))2.0)2.0+S(j,j)+S(k,k),
	64	+ (S(i,i)+S(j,j)+S(k,k)+S(l,l)+S(i,k)+S(j,l)-(S(i,j)+S(j,k)+S(k,l))2.0)2.0+S(j,j)+S(k,k), resol);
	65	+}
	66	+
	67	+
44	68	inline bool check_equiv_m(const SymMat<Double>& lhs, //const Double& lhs_detS, const Double& lhs_detS_var,
45	69	const SymMat<Double>& rhs, //const Double& rhs_detS, const Double& rhs_detS_var,
46	70	const Double& resol)

--- BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.hh (revision 31)

+++ BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.hh (revision 32)

		@@ -102,7 +102,6 @@
102	102	inline const SymMat<Double>& putInverseOfBuergerReducedForm() const { return m_S_red; };
103	103	};
104	104
105		-
106	105	inline void LatticeFigureOfMerit::putReducedLatticeConstantsDegree(
107	106	const eABCaxis& axis1,
108	107	const eRHaxis& axis2, VecDat3<Double>& length_axis, VecDat3<Double>& angle_axis) const

--- BLDConograph_ver1/trunk/src/utility_func/gcd.hh (revision 31)

+++ BLDConograph_ver1/trunk/src/utility_func/gcd.hh (revision 32)

		@@ -48,7 +48,7 @@
48	48	inline bool dbl2fraction(const Double& dbl, pair<Int4, Int4>& frac)
49	49	{
50	50	const Int4 k = iround_half_up(dbl*48);
51		- if( fabs( k - dbl*48 ) >= 1.0e-2 ) return false;
	51	+ if( fabs( k - dbl*48 ) >= 1.0e-8 ) return false;
52	52
53	53	if( k == 0 )
54	54	{

--- BLDConograph_ver1/trunk/src/utility_lattice_reduction/put_Buerger_reduced_lattice.hh (revision 31)

+++ BLDConograph_ver1/trunk/src/utility_lattice_reduction/put_Buerger_reduced_lattice.hh (revision 32)

		@@ -397,7 +397,7 @@
397	397	}
398	398
399	399	template<class T>
400		-void putBuergerReducedMonoclinicB(
	400	+bool putBuergerReducedMonoclinicB(
401	401	const BravaisType& monoclinic_b_type,
402	402	SymMat<T>& S_red, NRMat<Int4>& trans_mat2)
403	403	{

		@@ -431,7 +431,7 @@
431	431	const Int8 m2 = m1*2;
432	432
433	433	S_red( ibase_axis, ibase_axis ) += ( S_red( ir, ir ) * m2 - S_red( ibase_axis, ir ) * 2 ) * m2;
434		- assert( !( S_red( ibase_axis, ibase_axis ) < zerro ) );
	434	+ if( S_red( ibase_axis, ibase_axis ) < zerro ) return false;
435	435	S_red( ibase_axis, ir ) = S_red( ir, ir ) * m2 - S_red( ibase_axis, ir );
436	436
437	437	for(Int4 l=0; l<irow; l++)

		@@ -453,7 +453,7 @@
453	453	const Int8 n = iceil( S_red( ibase_axis, ir ) / S_red( ibase_axis, ibase_axis ) );
454	454
455	455	S_red( ir, ir ) += ( S_red( ibase_axis, ibase_axis ) * n - S_red( ibase_axis, ir ) * 2 ) * n;
456		- assert( !( S_red( ir, ir ) < zerro ) );
	456	+ if( S_red( ir, ir ) < zerro ) return false;
457	457	S_red( ibase_axis, ir ) = S_red( ibase_axis, ibase_axis ) * n - S_red( ibase_axis, ir );
458	458
459	459	for(Int4 l=0; l<irow; l++)

		@@ -467,6 +467,8 @@
467	467	}
468	468	}
469	469	while( S_red( ir, ir ) < S_red( ibase_axis, ir ) \|\| S_red( ibase_axis, ibase_axis ) < S_red( ibase_axis, ir ) * 2 );
	470	+
	471	+ return true;
470	472	}
471	473
472	474

--- BLDConograph_ver1/trunk/src/bravais_type/enumBravaisType.hh (revision 31)

+++ BLDConograph_ver1/trunk/src/bravais_type/enumBravaisType.hh (revision 32)

		@@ -59,10 +59,10 @@
59	59
60	60	if( i == Monoclinic_B )
61	61	{
62		- if( axis == A_Axis ) return name[(size_t)i] + "(A)";
63		- else if( axis == B_Axis ) return name[(size_t)i] + "(B)";
	62	+ if( axis == A_Axis ) return name[(size_t)i] + "(B)";
	63	+ else if( axis == B_Axis ) return name[(size_t)i] + "(C)";
64	64	else // if( axis == C_Axis )
65		- return name[(size_t)i] + "(C)";
	65	+ return name[(size_t)i] + "(A)";
66	66	}
67	67	else return name[(size_t)i];
68	68	}

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