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conograph: Commit


Commit MetaInfo

Revision32 (tree)
Zeit2016-08-06 10:34:09
Autorrtomiyasu

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 @@
66 Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
77 using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
88
9- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
9+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
1010 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
1212 Cubic(P) 0
1313 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
1616 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
1919 Orthorhombic(C) 0
2020 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
2222 Monoclinic(P) 0
2323
2424 -->
@@ -30,12 +30,12 @@
3030
3131 <!-- Candidates for Cubic(I) -->
3232
33- <UnitCellCandidate number="1301">
33+ <UnitCellCandidate number="1302">
3434 <CrystalSystem> Cubic(I) </CrystalSystem>
3535
3636 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
3737 <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>
3939 </UnitCellCandidate>
4040
4141
@@ -50,7 +50,7 @@
5050
5151 <!-- Candidates for Rhombohedral -->
5252
53- <UnitCellCandidate number="1004">
53+ <UnitCellCandidate number="1005">
5454 <CrystalSystem> Rhombohedral </CrystalSystem>
5555
5656 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -57,10 +57,10 @@
5757 <UnitCellParameters axis="Rhombohedral"> 1.6339e+001 1.6339e+001 1.6339e+001 1.0942e+002 1.0942e+002 1.0942e+002 </UnitCellParameters>
5858 <UnitCellParameters axis="Hexagonal"> 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
5959
60- <DistanceFromInputUnitCell> 1.7573e-005 </DistanceFromInputUnitCell>
60+ <DistanceFromInputUnitCell> 4.1921e-003 </DistanceFromInputUnitCell>
6161 </UnitCellCandidate>
6262
63- <UnitCellCandidate number="1001">
63+ <UnitCellCandidate number="1005">
6464 <CrystalSystem> Rhombohedral </CrystalSystem>
6565
6666 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -67,10 +67,10 @@
6767 <UnitCellParameters axis="Rhombohedral"> 1.6366e+001 1.6366e+001 1.6366e+001 1.0951e+002 1.0951e+002 1.0951e+002 </UnitCellParameters>
6868 <UnitCellParameters axis="Hexagonal"> 2.6732e+001 2.6732e+001 1.6332e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
6969
70- <DistanceFromInputUnitCell> 2.3214e-005 </DistanceFromInputUnitCell>
70+ <DistanceFromInputUnitCell> 4.8181e-003 </DistanceFromInputUnitCell>
7171 </UnitCellCandidate>
7272
73- <UnitCellCandidate number="1002">
73+ <UnitCellCandidate number="1005">
7474 <CrystalSystem> Rhombohedral </CrystalSystem>
7575
7676 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -77,10 +77,10 @@
7777 <UnitCellParameters axis="Rhombohedral"> 1.6364e+001 1.6364e+001 1.6364e+001 1.0949e+002 1.0949e+002 1.0949e+002 </UnitCellParameters>
7878 <UnitCellParameters axis="Hexagonal"> 2.6725e+001 2.6725e+001 1.6348e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
7979
80- <DistanceFromInputUnitCell> 3.5838e-005 </DistanceFromInputUnitCell>
80+ <DistanceFromInputUnitCell> 5.9865e-003 </DistanceFromInputUnitCell>
8181 </UnitCellCandidate>
8282
83- <UnitCellCandidate number="1003">
83+ <UnitCellCandidate number="1005">
8484 <CrystalSystem> Rhombohedral </CrystalSystem>
8585
8686 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -87,7 +87,7 @@
8787 <UnitCellParameters axis="Rhombohedral"> 1.6342e+001 1.6342e+001 1.6342e+001 1.0945e+002 1.0945e+002 1.0945e+002 </UnitCellParameters>
8888 <UnitCellParameters axis="Hexagonal"> 2.6684e+001 2.6684e+001 1.6357e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
8989
90- <DistanceFromInputUnitCell> 4.5233e-005 </DistanceFromInputUnitCell>
90+ <DistanceFromInputUnitCell> 6.7256e-003 </DistanceFromInputUnitCell>
9191 </UnitCellCandidate>
9292
9393
@@ -94,28 +94,28 @@
9494
9595 <!-- Candidates for Tetragonal(I) -->
9696
97- <UnitCellCandidate number="0901">
97+ <UnitCellCandidate number="0904">
9898 <CrystalSystem> Tetragonal(I) </CrystalSystem>
9999
100100 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
101101 <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>
103103 </UnitCellCandidate>
104104
105- <UnitCellCandidate number="0903">
105+ <UnitCellCandidate number="0904">
106106 <CrystalSystem> Tetragonal(I) </CrystalSystem>
107107
108108 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109109 <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>
111111 </UnitCellCandidate>
112112
113- <UnitCellCandidate number="0902">
113+ <UnitCellCandidate number="0904">
114114 <CrystalSystem> Tetragonal(I) </CrystalSystem>
115115
116116 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
117117 <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>
119119 </UnitCellCandidate>
120120
121121
@@ -126,32 +126,40 @@
126126
127127 <!-- Candidates for Orthorhombic(F) -->
128128
129- <UnitCellCandidate number="0702">
129+ <UnitCellCandidate number="0704">
130130 <CrystalSystem> Orthorhombic(F) </CrystalSystem>
131131
132132 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
133133 <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>
135135 </UnitCellCandidate>
136136
137- <UnitCellCandidate number="0701">
137+ <UnitCellCandidate number="0704">
138138 <CrystalSystem> Orthorhombic(F) </CrystalSystem>
139139
140140 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
141141 <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>
143143 </UnitCellCandidate>
144144
145+ <UnitCellCandidate number="0704">
146+ <CrystalSystem> Orthorhombic(F) </CrystalSystem>
145147
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>
146152
153+
154+
147155 <!-- Candidates for Orthorhombic(I) -->
148156
149- <UnitCellCandidate number="0601">
157+ <UnitCellCandidate number="0602">
150158 <CrystalSystem> Orthorhombic(I) </CrystalSystem>
151159
152160 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
153161 <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>
155163 </UnitCellCandidate>
156164
157165
@@ -166,76 +174,76 @@
166174
167175 <!-- Candidates for Monoclinic(B) -->
168176
169- <UnitCellCandidate number="0306">
177+ <UnitCellCandidate number="03010">
170178 <CrystalSystem> Monoclinic(B) </CrystalSystem>
171179
172180 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
173181 <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>
175183 </UnitCellCandidate>
176184
177- <UnitCellCandidate number="0304">
185+ <UnitCellCandidate number="03010">
178186 <CrystalSystem> Monoclinic(B) </CrystalSystem>
179187
180188 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
181189 <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>
183191 </UnitCellCandidate>
184192
185- <UnitCellCandidate number="0305">
193+ <UnitCellCandidate number="03010">
186194 <CrystalSystem> Monoclinic(B) </CrystalSystem>
187195
188196 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
189197 <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>
191199 </UnitCellCandidate>
192200
193- <UnitCellCandidate number="0301">
201+ <UnitCellCandidate number="03010">
194202 <CrystalSystem> Monoclinic(B) </CrystalSystem>
195203
196204 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
197205 <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>
199207 </UnitCellCandidate>
200208
201- <UnitCellCandidate number="0309">
209+ <UnitCellCandidate number="03010">
202210 <CrystalSystem> Monoclinic(B) </CrystalSystem>
203211
204212 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
205213 <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>
207215 </UnitCellCandidate>
208216
209- <UnitCellCandidate number="0308">
217+ <UnitCellCandidate number="03010">
210218 <CrystalSystem> Monoclinic(B) </CrystalSystem>
211219
212220 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
213221 <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>
215223 </UnitCellCandidate>
216224
217- <UnitCellCandidate number="0303">
225+ <UnitCellCandidate number="03010">
218226 <CrystalSystem> Monoclinic(B) </CrystalSystem>
219227
220228 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
221229 <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>
223231 </UnitCellCandidate>
224232
225- <UnitCellCandidate number="0302">
233+ <UnitCellCandidate number="03010">
226234 <CrystalSystem> Monoclinic(B) </CrystalSystem>
227235
228236 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
229237 <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>
231239 </UnitCellCandidate>
232240
233- <UnitCellCandidate number="0307">
241+ <UnitCellCandidate number="03010">
234242 <CrystalSystem> Monoclinic(B) </CrystalSystem>
235243
236244 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
237245 <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>
239247 </UnitCellCandidate>
240248
241249
--- 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 @@
66 Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
77 using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
88
9- BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
9+ CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters.
1010 Cubic(F) 0
1111 Cubic(I) 0
1212 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
1414 Rhombohedral 0
1515 Tetragonal(I) 0
1616 Tetragonal(P) 0
1717 Orthorhombic(F) 0
1818 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
2020 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
2323
2424 -->
2525
@@ -38,12 +38,12 @@
3838
3939 <!-- Candidates for Hexagonal -->
4040
41- <UnitCellCandidate number="1101">
41+ <UnitCellCandidate number="1102">
4242 <CrystalSystem> Hexagonal </CrystalSystem>
4343
4444 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
4545 <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>
4747 </UnitCellCandidate>
4848
4949
@@ -70,28 +70,28 @@
7070
7171 <!-- Candidates for Orthorhombic(C) -->
7272
73- <UnitCellCandidate number="0501">
73+ <UnitCellCandidate number="0504">
7474 <CrystalSystem> Orthorhombic(C) </CrystalSystem>
7575
7676 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
7777 <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>
7979 </UnitCellCandidate>
8080
81- <UnitCellCandidate number="0503">
81+ <UnitCellCandidate number="0504">
8282 <CrystalSystem> Orthorhombic(C) </CrystalSystem>
8383
8484 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
8585 <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>
8787 </UnitCellCandidate>
8888
89- <UnitCellCandidate number="0502">
89+ <UnitCellCandidate number="0504">
9090 <CrystalSystem> Orthorhombic(C) </CrystalSystem>
9191
9292 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
9393 <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>
9595 </UnitCellCandidate>
9696
9797
@@ -102,52 +102,52 @@
102102
103103 <!-- Candidates for Monoclinic(B) -->
104104
105- <UnitCellCandidate number="0301">
105+ <UnitCellCandidate number="0307">
106106 <CrystalSystem> Monoclinic(B) </CrystalSystem>
107107
108108 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109109 <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>
111111 </UnitCellCandidate>
112112
113- <UnitCellCandidate number="0305">
113+ <UnitCellCandidate number="0307">
114114 <CrystalSystem> Monoclinic(B) </CrystalSystem>
115115
116116 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
117117 <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>
119119 </UnitCellCandidate>
120120
121- <UnitCellCandidate number="0303">
121+ <UnitCellCandidate number="0307">
122122 <CrystalSystem> Monoclinic(B) </CrystalSystem>
123123
124124 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
125125 <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>
127127 </UnitCellCandidate>
128128
129- <UnitCellCandidate number="0302">
129+ <UnitCellCandidate number="0307">
130130 <CrystalSystem> Monoclinic(B) </CrystalSystem>
131131
132132 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
133133 <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>
135135 </UnitCellCandidate>
136136
137- <UnitCellCandidate number="0304">
137+ <UnitCellCandidate number="0307">
138138 <CrystalSystem> Monoclinic(B) </CrystalSystem>
139139
140140 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
141141 <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>
143143 </UnitCellCandidate>
144144
145- <UnitCellCandidate number="0306">
145+ <UnitCellCandidate number="0307">
146146 <CrystalSystem> Monoclinic(B) </CrystalSystem>
147147
148148 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
149149 <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>
151151 </UnitCellCandidate>
152152
153153
@@ -154,12 +154,12 @@
154154
155155 <!-- Candidates for Monoclinic(P) -->
156156
157- <UnitCellCandidate number="0201">
157+ <UnitCellCandidate number="0202">
158158 <CrystalSystem> Monoclinic(P) </CrystalSystem>
159159
160160 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
161161 <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>
163163 </UnitCellCandidate>
164164
165165
--- 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 @@
66 Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
77 using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
88
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
1111 Cubic(I) 0
1212 Cubic(P) 0
1313 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
1616 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
1919 Orthorhombic(C) 0
2020 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
2222 Monoclinic(P) 0
2323
2424 -->
@@ -26,12 +26,12 @@
2626
2727 <!-- Candidates for Cubic(F) -->
2828
29- <UnitCellCandidate number="1401">
29+ <UnitCellCandidate number="1402">
3030 <CrystalSystem> Cubic(F) </CrystalSystem>
3131
3232 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
3333 <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>
3535 </UnitCellCandidate>
3636
3737
@@ -50,7 +50,7 @@
5050
5151 <!-- Candidates for Rhombohedral -->
5252
53- <UnitCellCandidate number="1002">
53+ <UnitCellCandidate number="1005">
5454 <CrystalSystem> Rhombohedral </CrystalSystem>
5555
5656 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -57,10 +57,10 @@
5757 <UnitCellParameters axis="Rhombohedral"> 3.7268e+000 3.7268e+000 3.7268e+000 6.0038e+001 6.0038e+001 6.0038e+001 </UnitCellParameters>
5858 <UnitCellParameters axis="Hexagonal"> 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
5959
60- <DistanceFromInputUnitCell> 2.4581e-004 </DistanceFromInputUnitCell>
60+ <DistanceFromInputUnitCell> 1.5678e-002 </DistanceFromInputUnitCell>
6161 </UnitCellCandidate>
6262
63- <UnitCellCandidate number="1004">
63+ <UnitCellCandidate number="1005">
6464 <CrystalSystem> Rhombohedral </CrystalSystem>
6565
6666 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -67,10 +67,10 @@
6767 <UnitCellParameters axis="Rhombohedral"> 3.7290e+000 3.7290e+000 3.7290e+000 5.9984e+001 5.9984e+001 5.9984e+001 </UnitCellParameters>
6868 <UnitCellParameters axis="Hexagonal"> 3.7281e+000 3.7281e+000 9.1353e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
6969
70- <DistanceFromInputUnitCell> 2.4670e-004 </DistanceFromInputUnitCell>
70+ <DistanceFromInputUnitCell> 1.5707e-002 </DistanceFromInputUnitCell>
7171 </UnitCellCandidate>
7272
73- <UnitCellCandidate number="1001">
73+ <UnitCellCandidate number="1005">
7474 <CrystalSystem> Rhombohedral </CrystalSystem>
7575
7676 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -77,10 +77,10 @@
7777 <UnitCellParameters axis="Rhombohedral"> 3.7293e+000 3.7293e+000 3.7293e+000 6.0000e+001 6.0000e+001 6.0000e+001 </UnitCellParameters>
7878 <UnitCellParameters axis="Hexagonal"> 3.7293e+000 3.7293e+000 9.1349e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
7979
80- <DistanceFromInputUnitCell> 2.5048e-004 </DistanceFromInputUnitCell>
80+ <DistanceFromInputUnitCell> 1.5827e-002 </DistanceFromInputUnitCell>
8181 </UnitCellCandidate>
8282
83- <UnitCellCandidate number="1003">
83+ <UnitCellCandidate number="1005">
8484 <CrystalSystem> Rhombohedral </CrystalSystem>
8585
8686 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -87,7 +87,7 @@
8787 <UnitCellParameters axis="Rhombohedral"> 3.7283e+000 3.7283e+000 3.7283e+000 6.0002e+001 6.0002e+001 6.0002e+001 </UnitCellParameters>
8888 <UnitCellParameters axis="Hexagonal"> 3.7284e+000 3.7284e+000 9.1322e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
8989
90- <DistanceFromInputUnitCell> 2.7523e-004 </DistanceFromInputUnitCell>
90+ <DistanceFromInputUnitCell> 1.6590e-002 </DistanceFromInputUnitCell>
9191 </UnitCellCandidate>
9292
9393
@@ -94,24 +94,32 @@
9494
9595 <!-- Candidates for Tetragonal(I) -->
9696
97- <UnitCellCandidate number="0901">
97+ <UnitCellCandidate number="0904">
9898 <CrystalSystem> Tetragonal(I) </CrystalSystem>
9999
100100 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
101101 <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>
103103 </UnitCellCandidate>
104104
105- <UnitCellCandidate number="0902">
105+ <UnitCellCandidate number="0904">
106106 <CrystalSystem> Tetragonal(I) </CrystalSystem>
107107
108108 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
109109 <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>
111111 </UnitCellCandidate>
112112
113+ <UnitCellCandidate number="0904">
114+ <CrystalSystem> Tetragonal(I) </CrystalSystem>
113115
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>
114120
121+
122+
115123 <!-- Candidates for Tetragonal(P) -->
116124
117125
@@ -118,12 +126,12 @@
118126
119127 <!-- Candidates for Orthorhombic(F) -->
120128
121- <UnitCellCandidate number="0701">
129+ <UnitCellCandidate number="0702">
122130 <CrystalSystem> Orthorhombic(F) </CrystalSystem>
123131
124132 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
125133 <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>
127135 </UnitCellCandidate>
128136
129137
@@ -130,24 +138,32 @@
130138
131139 <!-- Candidates for Orthorhombic(I) -->
132140
133- <UnitCellCandidate number="0601">
141+ <UnitCellCandidate number="0604">
134142 <CrystalSystem> Orthorhombic(I) </CrystalSystem>
135143
136144 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
137145 <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>
139147 </UnitCellCandidate>
140148
141- <UnitCellCandidate number="0602">
149+ <UnitCellCandidate number="0604">
142150 <CrystalSystem> Orthorhombic(I) </CrystalSystem>
143151
144152 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
145153 <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>
147155 </UnitCellCandidate>
148156
157+ <UnitCellCandidate number="0604">
158+ <CrystalSystem> Orthorhombic(I) </CrystalSystem>
149159
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>
150164
165+
166+
151167 <!-- Candidates for Orthorhombic(C) -->
152168
153169
@@ -158,76 +174,76 @@
158174
159175 <!-- Candidates for Monoclinic(B) -->
160176
161- <UnitCellCandidate number="0305">
177+ <UnitCellCandidate number="03010">
162178 <CrystalSystem> Monoclinic(B) </CrystalSystem>
163179
164180 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
165181 <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>
167183 </UnitCellCandidate>
168184
169- <UnitCellCandidate number="0309">
185+ <UnitCellCandidate number="03010">
170186 <CrystalSystem> Monoclinic(B) </CrystalSystem>
171187
172188 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
173189 <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>
175191 </UnitCellCandidate>
176192
177- <UnitCellCandidate number="0307">
193+ <UnitCellCandidate number="03010">
178194 <CrystalSystem> Monoclinic(B) </CrystalSystem>
179195
180196 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
181197 <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>
183199 </UnitCellCandidate>
184200
185- <UnitCellCandidate number="0308">
201+ <UnitCellCandidate number="03010">
186202 <CrystalSystem> Monoclinic(B) </CrystalSystem>
187203
188204 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
189205 <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>
191207 </UnitCellCandidate>
192208
193- <UnitCellCandidate number="0306">
209+ <UnitCellCandidate number="03010">
194210 <CrystalSystem> Monoclinic(B) </CrystalSystem>
195211
196212 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
197213 <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>
199215 </UnitCellCandidate>
200216
201- <UnitCellCandidate number="0301">
217+ <UnitCellCandidate number="03010">
202218 <CrystalSystem> Monoclinic(B) </CrystalSystem>
203219
204220 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
205221 <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>
207223 </UnitCellCandidate>
208224
209- <UnitCellCandidate number="0302">
225+ <UnitCellCandidate number="03010">
210226 <CrystalSystem> Monoclinic(B) </CrystalSystem>
211227
212228 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
213229 <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>
215231 </UnitCellCandidate>
216232
217- <UnitCellCandidate number="0303">
233+ <UnitCellCandidate number="03010">
218234 <CrystalSystem> Monoclinic(B) </CrystalSystem>
219235
220236 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
221237 <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>
223239 </UnitCellCandidate>
224240
225- <UnitCellCandidate number="0304">
241+ <UnitCellCandidate number="03010">
226242 <CrystalSystem> Monoclinic(B) </CrystalSystem>
227243
228244 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
229245 <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>
231247 </UnitCellCandidate>
232248
233249
--- 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 @@
66 Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
77 using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
88
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
1111 Cubic(I) 0
1212 Cubic(P) 0
1313 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
1616 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
1919 Orthorhombic(C) 0
2020 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
2222 Monoclinic(P) 0
2323
2424 -->
@@ -26,12 +26,12 @@
2626
2727 <!-- Candidates for Cubic(F) -->
2828
29- <UnitCellCandidate number="1401">
29+ <UnitCellCandidate number="1402">
3030 <CrystalSystem> Cubic(F) </CrystalSystem>
3131
3232 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
3333 <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>
3535 </UnitCellCandidate>
3636
3737
@@ -50,7 +50,7 @@
5050
5151 <!-- Candidates for Rhombohedral -->
5252
53- <UnitCellCandidate number="1001">
53+ <UnitCellCandidate number="1002">
5454 <CrystalSystem> Rhombohedral </CrystalSystem>
5555
5656 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
@@ -57,7 +57,7 @@
5757 <UnitCellParameters axis="Rhombohedral"> 5.1498e+000 5.1498e+000 5.1498e+000 5.4994e+001 5.4994e+001 5.4994e+001 </UnitCellParameters>
5858 <UnitCellParameters axis="Hexagonal"> 4.7554e+000 4.7554e+000 1.3071e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters>
5959
60- <DistanceFromInputUnitCell> 1.9064e-003 </DistanceFromInputUnitCell>
60+ <DistanceFromInputUnitCell> 4.3662e-002 </DistanceFromInputUnitCell>
6161 </UnitCellCandidate>
6262
6363
@@ -64,20 +64,28 @@
6464
6565 <!-- Candidates for Tetragonal(I) -->
6666
67- <UnitCellCandidate number="0901">
67+ <UnitCellCandidate number="0904">
6868 <CrystalSystem> Tetragonal(I) </CrystalSystem>
6969
7070 <!-- 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.)-->
7179 <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>
7381 </UnitCellCandidate>
7482
75- <UnitCellCandidate number="0902">
83+ <UnitCellCandidate number="0904">
7684 <CrystalSystem> Tetragonal(I) </CrystalSystem>
7785
7886 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
7987 <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>
8189 </UnitCellCandidate>
8290
8391
@@ -88,12 +96,12 @@
8896
8997 <!-- Candidates for Orthorhombic(F) -->
9098
91- <UnitCellCandidate number="0701">
99+ <UnitCellCandidate number="0702">
92100 <CrystalSystem> Orthorhombic(F) </CrystalSystem>
93101
94102 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
95103 <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>
97105 </UnitCellCandidate>
98106
99107
@@ -100,20 +108,28 @@
100108
101109 <!-- Candidates for Orthorhombic(I) -->
102110
103- <UnitCellCandidate number="0601">
111+ <UnitCellCandidate number="0604">
104112 <CrystalSystem> Orthorhombic(I) </CrystalSystem>
105113
106114 <!-- 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.)-->
107123 <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>
109125 </UnitCellCandidate>
110126
111- <UnitCellCandidate number="0602">
127+ <UnitCellCandidate number="0604">
112128 <CrystalSystem> Orthorhombic(I) </CrystalSystem>
113129
114130 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
115131 <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>
117133 </UnitCellCandidate>
118134
119135
@@ -128,44 +144,44 @@
128144
129145 <!-- Candidates for Monoclinic(B) -->
130146
131- <UnitCellCandidate number="0301">
147+ <UnitCellCandidate number="0306">
132148 <CrystalSystem> Monoclinic(B) </CrystalSystem>
133149
134150 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
135151 <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>
137153 </UnitCellCandidate>
138154
139- <UnitCellCandidate number="0303">
155+ <UnitCellCandidate number="0306">
140156 <CrystalSystem> Monoclinic(B) </CrystalSystem>
141157
142158 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
143159 <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>
145161 </UnitCellCandidate>
146162
147- <UnitCellCandidate number="0302">
163+ <UnitCellCandidate number="0306">
148164 <CrystalSystem> Monoclinic(B) </CrystalSystem>
149165
150166 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
151167 <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>
153169 </UnitCellCandidate>
154170
155- <UnitCellCandidate number="0305">
171+ <UnitCellCandidate number="0306">
156172 <CrystalSystem> Monoclinic(B) </CrystalSystem>
157173
158174 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
159175 <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>
161177 </UnitCellCandidate>
162178
163- <UnitCellCandidate number="0304">
179+ <UnitCellCandidate number="0306">
164180 <CrystalSystem> Monoclinic(B) </CrystalSystem>
165181
166182 <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
167183 <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>
169185 </UnitCellCandidate>
170186
171187
--- BLDConograph_ver1/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc (revision 31)
+++ BLDConograph_ver1/trunk/src/lattice_symmetry/ReducedLatticeToCheckBravais.cc (revision 32)
@@ -758,7 +758,7 @@
758758 if( !check_equiv_m(S2_red0, S2_red, resol) ) continue;
759759
760760 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;
762762
763763 S_red_base.insert( SymMat43_Double(S2_red, tmat) );
764764 }
--- BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.cc (revision 31)
+++ BLDConograph_ver1/trunk/src/lattice_symmetry/LatticeFigureOfMerit.cc (revision 32)
@@ -184,7 +184,6 @@
184184 setInverseOfBuergerReducedForm(trans_mat, S); // Set m_S_red from S.
185185 }
186186
187-
188187 ZErrorMessage LatticeFigureOfMerit::setLatticeConstants(const BravaisType& brat, const SymMat<Double>& Sval)
189188 {
190189 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 @@
5757 }
5858
5959
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 + resol*2.0) <= resol*(S(i,i) + S(j,j));
64-}
65-
66-
6760 static void insert_super_obtuse_equiv(const pair< NRMat<Int4>, SymMat<Double> >& S_super,
6861 const Double& resol, const Double& Max_totalQ,
6962 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 @@
3434 const Double& resol)
3535 {
3636 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;
3939 return false;
4040 }
4141
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+}
4246
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 + Sij*2) + (Sjj + Sll + Sjl*2) + (Sii + Sjj + Sll + Sij*2 + Sjl*2 + Sil*2)
51+ // = (Sii + Sjj - Sij*2) + (Sjj + Sll - Sjl*2) + (Sii + Sjj + Sll - Sij*2 - Sjl*2 + 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+}
4356
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 + Sij*2) + (Skk + Sll + Skl*2) + (Sii + Sjj + Skk + Sij*2 + Sjk*2 + Sik*2) + (Sjj + Skk + Sll + Sjk*2 + Skl*2 + Sjl*2)
61+ // = (Sii + Sjj - Sij*2) + (Skk + Sll - Skl*2) + (Sii + Sjj + Skk - Sij*2 - Sjk*2 + Sik*2) + (Sjj + Skk + Sll - Sjk*2 - Skl*2 + Sjl*2).
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+
4468 inline bool check_equiv_m(const SymMat<Double>& lhs, //const Double& lhs_detS, const Double& lhs_detS_var,
4569 const SymMat<Double>& rhs, //const Double& rhs_detS, const Double& rhs_detS_var,
4670 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 @@
102102 inline const SymMat<Double>& putInverseOfBuergerReducedForm() const { return m_S_red; };
103103 };
104104
105-
106105 inline void LatticeFigureOfMerit::putReducedLatticeConstantsDegree(
107106 const eABCaxis& axis1,
108107 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 @@
4848 inline bool dbl2fraction(const Double& dbl, pair<Int4, Int4>& frac)
4949 {
5050 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;
5252
5353 if( k == 0 )
5454 {
--- 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 @@
397397 }
398398
399399 template<class T>
400-void putBuergerReducedMonoclinicB(
400+bool putBuergerReducedMonoclinicB(
401401 const BravaisType& monoclinic_b_type,
402402 SymMat<T>& S_red, NRMat<Int4>& trans_mat2)
403403 {
@@ -431,7 +431,7 @@
431431 const Int8 m2 = m1*2;
432432
433433 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;
435435 S_red( ibase_axis, ir ) = S_red( ir, ir ) * m2 - S_red( ibase_axis, ir );
436436
437437 for(Int4 l=0; l<irow; l++)
@@ -453,7 +453,7 @@
453453 const Int8 n = iceil( S_red( ibase_axis, ir ) / S_red( ibase_axis, ibase_axis ) );
454454
455455 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;
457457 S_red( ibase_axis, ir ) = S_red( ibase_axis, ibase_axis ) * n - S_red( ibase_axis, ir );
458458
459459 for(Int4 l=0; l<irow; l++)
@@ -467,6 +467,8 @@
467467 }
468468 }
469469 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;
470472 }
471473
472474
--- BLDConograph_ver1/trunk/src/bravais_type/enumBravaisType.hh (revision 31)
+++ BLDConograph_ver1/trunk/src/bravais_type/enumBravaisType.hh (revision 32)
@@ -59,10 +59,10 @@
5959
6060 if( i == Monoclinic_B )
6161 {
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)";
6464 else // if( axis == C_Axis )
65- return name[(size_t)i] + "(C)";
65+ return name[(size_t)i] + "(A)";
6666 }
6767 else return name[(size_t)i];
6868 }
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