| 1 | SUBROUTINE SGLATC(K,L,D,LCENT,LAUENO,NAXIS,IER,I209,ID) |
|---|
| 2 | |
|---|
| 3 | !Purpose: Determine Laue group and some other preliminary data |
|---|
| 4 | |
|---|
| 5 | INCLUDE '../INCLDS/COPYRIGT.FOR' |
|---|
| 6 | |
|---|
| 7 | ! This program was developed for |
|---|
| 8 | ! the Division of Chemistry |
|---|
| 9 | ! of |
|---|
| 10 | ! The National Research Council of Canada |
|---|
| 11 | ! by |
|---|
| 12 | ! Allen C. Larson, 14 Cerrado Loop, SANTA FE, NM 87505, USA |
|---|
| 13 | |
|---|
| 14 | !Calling sequence variables |
|---|
| 15 | |
|---|
| 16 | INTEGER*4 K !Number of fields found in the space group symbol |
|---|
| 17 | INTEGER*4 L(4,4) !Integer values for the characters in the symbol |
|---|
| 18 | REAL*4 D(3,3) !Location of some key elements |
|---|
| 19 | INTEGER*4 LCENT !Lattice centering flag |
|---|
| 20 | INTEGER*4 LAUENO !Laue Group number |
|---|
| 21 | INTEGER*4 NAXIS !Unique axis flag for monoclinic cells |
|---|
| 22 | INTEGER*4 IER !Error flag |
|---|
| 23 | INTEGER*4 I209 !Diagonal 3-axis flag |
|---|
| 24 | INTEGER*4 ID !Number of D-glides |
|---|
| 25 | |
|---|
| 26 | !Local variables: |
|---|
| 27 | |
|---|
| 28 | !Code: |
|---|
| 29 | |
|---|
| 30 | ID = 0 !Set no. of d-glides to zero |
|---|
| 31 | !Now let us determine the Laue group and unique axis if monoclinic |
|---|
| 32 | IF ( K.EQ.2 ) THEN ! Only 2 fields were read |
|---|
| 33 | IF ( L(1,2).EQ.17 ) THEN |
|---|
| 34 | LAUENO = 11 ! 6/M |
|---|
| 35 | ELSE IF ( L(1,2).EQ.14 ) THEN |
|---|
| 36 | LAUENO = 8 ! 3Bar |
|---|
| 37 | ELSE IF ( L(1,2).EQ.15 ) THEN |
|---|
| 38 | LAUENO = 4 ! 4/M |
|---|
| 39 | IF ( LCENT.GE.5 ) THEN !Is it I-centered or F-centered? |
|---|
| 40 | IF ( L(4,2).NE.4 .AND. L(4,2).NE.11 ) GO TO 1553 !Is there either an A-glide or a D-glide normal to C? |
|---|
| 41 | D(1,3) = 0.75 !Yes. |
|---|
| 42 | IF ( LCENT.EQ.5 ) D(2,3) = 0.25 |
|---|
| 43 | ELSE IF ( LCENT.EQ.4 ) THEN !Is it C-centered? C-centered 4/m tetragonal |
|---|
| 44 | IF ( L(3,2).NE.4 .AND. L(4,2).NE.4 ) GO TO 210 !If there is no A-glide normal to C we are through |
|---|
| 45 | D(1,3) = 0.25 |
|---|
| 46 | D(2,3) = 0.25 |
|---|
| 47 | IF ( L(4,2).EQ.4 ) D(2,3)=0.75 |
|---|
| 48 | ELSE |
|---|
| 49 | IF ( L(3,2).EQ.10 ) THEN !No. Is there a N-glide normal to C? |
|---|
| 50 | D(1,3) = 0.5 ! P 4n/n * * |
|---|
| 51 | GO TO 210 |
|---|
| 52 | END IF |
|---|
| 53 | IF ( L(4,2).EQ.10 ) D(2,3)=0.5 |
|---|
| 54 | END IF |
|---|
| 55 | ELSE IF ( L(1,2).EQ.12 ) THEN |
|---|
| 56 | LAUENO = 1 !1Bar |
|---|
| 57 | ELSE IF ( L(1,2).EQ.16 ) THEN |
|---|
| 58 | IER = 5 !bad 5-fold |
|---|
| 59 | GO TO 500 |
|---|
| 60 | ELSE |
|---|
| 61 | IM = 2 !2/M, B-axis unique |
|---|
| 62 | GO TO 1419 |
|---|
| 63 | END IF |
|---|
| 64 | GO TO 210 |
|---|
| 65 | ELSE IF ( K.EQ.3 ) THEN !Only 3 Fields were read. Must be M3 cubic. (R3r has been taken care of) |
|---|
| 66 | IF ( L(1,3).NE.14 ) THEN |
|---|
| 67 | IER = 20 |
|---|
| 68 | GO TO 500 |
|---|
| 69 | END IF |
|---|
| 70 | LAUENO = 13 |
|---|
| 71 | IF ( L(2,2).EQ.12 ) D(2,1)=0.5 !Set the B-axis flag if a 21 along A |
|---|
| 72 | IF ( L(1,2).EQ.3 .OR. L(1,2).EQ.4 ) D(3,3)=0.5 !Set the C-axis flag if an A-glide normal to C |
|---|
| 73 | GO TO 209 |
|---|
| 74 | ELSE !Four fields were read |
|---|
| 75 | IF ( L(1,3).EQ.14 ) THEN !It is m3m cubic |
|---|
| 76 | LAUENO = 14 |
|---|
| 77 | IF ( L(1,2).EQ.3 .OR. L(1,2).EQ.4 ) D(3,3)=0.5 !Set the C-axis translation if an A or B normal to C |
|---|
| 78 | IF ( L(1,2).EQ.15 ) THEN !a 4n-axis specified |
|---|
| 79 | IF ( L(2,2).EQ.18 ) THEN !It is 4bar 3 * |
|---|
| 80 | IF ( L(1,4).NE.9 ) THEN !It is not 4bar 3 m |
|---|
| 81 | IF ( L(1,4).EQ.11 ) THEN !It is 4bar 3 d |
|---|
| 82 | IF ( LCENT.NE.5 ) THEN ! I 4bar 3 d, we hope |
|---|
| 83 | IER = 21 |
|---|
| 84 | GO TO 500 |
|---|
| 85 | END IF |
|---|
| 86 | D(1,3) = 0.75 |
|---|
| 87 | D(2,3) = 0.25 |
|---|
| 88 | D(3,3) = 0.75 |
|---|
| 89 | ELSE |
|---|
| 90 | D(1,3) = 0.5 |
|---|
| 91 | D(2,3) = 0.5 |
|---|
| 92 | D(3,3) = 0.5 |
|---|
| 93 | END IF |
|---|
| 94 | END IF |
|---|
| 95 | ELSE IF ( L(2,2).EQ.12 ) THEN !41-axis. |
|---|
| 96 | IF ( LCENT.EQ.6 ) THEN ! F 41 3 2 |
|---|
| 97 | D(1,3) = 0.75 |
|---|
| 98 | D(2,3) = 0.75 |
|---|
| 99 | D(3,3) = 0.25 |
|---|
| 100 | ELSE !IT IS EITHER P 41 3 2 OR I 41 3 2 |
|---|
| 101 | D(1,3) = 0.25 |
|---|
| 102 | D(2,3) = 0.75 |
|---|
| 103 | D(3,3) = 0.25 |
|---|
| 104 | END IF |
|---|
| 105 | ELSE IF ( L(2,2).EQ.13 ) THEN ! P 42 3 2 |
|---|
| 106 | D(1,3) = 0.5 |
|---|
| 107 | D(2,3) = 0.5 |
|---|
| 108 | D(3,3) = 0.5 |
|---|
| 109 | ELSE IF ( L(2,2).EQ.14 ) THEN !It is 43 3 2 |
|---|
| 110 | D(1,3) = 0.75 |
|---|
| 111 | D(2,3) = 0.25 |
|---|
| 112 | D(3,3) = 0.75 |
|---|
| 113 | END IF |
|---|
| 114 | GO TO 209 |
|---|
| 115 | END IF |
|---|
| 116 | GO TO 209 |
|---|
| 117 | ELSE IF ( L(1,2).EQ.17 ) THEN !It is hexagonal |
|---|
| 118 | IF ( L(1,3).EQ.12 .AND. L(1,4).EQ.12 ) THEN !We have something like P 6n 1 * |
|---|
| 119 | LAUENO = 11 ! 6/M |
|---|
| 120 | ELSE |
|---|
| 121 | LAUENO = 12 ! 6/MMM |
|---|
| 122 | END IF |
|---|
| 123 | GO TO 210 |
|---|
| 124 | ELSE IF ( L(1,2).EQ.14 ) THEN !It is trigonal |
|---|
| 125 | IF ( L(1,3).EQ.12 ) THEN ! P3** |
|---|
| 126 | IF ( L(1,4).EQ.12 ) THEN ! 31* |
|---|
| 127 | LAUENO = 8 ! 3BAR |
|---|
| 128 | ELSE |
|---|
| 129 | LAUENO = 10 ! 31m |
|---|
| 130 | END IF |
|---|
| 131 | ELSE IF ( L(1,4).NE.12 ) THEN |
|---|
| 132 | LAUENO = 12 ! 6/MMM |
|---|
| 133 | ELSE |
|---|
| 134 | LAUENO = 9 ! 3M1 |
|---|
| 135 | END IF |
|---|
| 136 | GO TO 210 |
|---|
| 137 | ELSE IF ( L(1,2).EQ.15 ) THEN !It is tetragonal 4/MMM |
|---|
| 138 | LAUENO = 5 |
|---|
| 139 | !If there is an N-glide normal to C place any |
|---|
| 140 | IF ( L(3,2).EQ.10 .OR. L(4,2).EQ.10 ) D(1,1)=0.5 ! mirror normal to A at 1/4 |
|---|
| 141 | !If there is an A-glide normal to C place any |
|---|
| 142 | IF ( L(3,2).EQ.4 .OR. L(4,2).EQ.4 ) D(2,2)=0.25 ! mirror normal to (110) at 1/4 |
|---|
| 143 | IF ( L(1,3).EQ.13 .AND. L(2,3).EQ.12 ) D(1,2)=0.5 !If there is a 21 along B move place it at x=1/4 |
|---|
| 144 | !If there is a B- or N-glide normal to the A-axis |
|---|
| 145 | IF ( L(1,3).EQ.3 .OR. L(1,3).EQ.10 ) D(1,1)=D(1,1)+0.5 ! shift the mirror by 1/4 along the A-axis |
|---|
| 146 | !If there is either a B- or N-glide normal to (110) |
|---|
| 147 | IF ( L(1,4).EQ.3 .OR. L(1,4).EQ.10 ) D(2,2)=D(2,2)+0.25 ! shift the mirror by 1/4 along the A-axis |
|---|
| 148 | IF ( LCENT.EQ.1 .AND. !If Primative |
|---|
| 149 | 1 L(2,2).GT.11 .AND. L(2,2).LT.15 .AND. ! and this is a 41, 42 or 43 |
|---|
| 150 | 1 L(2,3).NE.12 ) ! and not 4n 21 2 |
|---|
| 151 | 1 D(3,1)=-(L(2,2)-11)/4.0 ! Set the Z-location for 2-axes along (110) |
|---|
| 152 | IF ( L(1,4).EQ.13 .AND. L(2,4).EQ.12 .AND. !If fourth field is 21 |
|---|
| 153 | 1 L(2,2).GT.11 .AND. L(2,2).LT.15 ) ! and this is a 41, 42 or 43 |
|---|
| 154 | 1 D(3,1)=(L(2,2)-11)/4.0 |
|---|
| 155 | IF ( L(1,3).EQ.13 .AND. L(2,3).EQ.12 .AND. !Set the Z-translation for 21-axes along B |
|---|
| 156 | 1 L(2,2).GT.11 .AND. L(2,2).LT.15 ) |
|---|
| 157 | 1 D(3,2)=(L(2,2)-11)/4.0 |
|---|
| 158 | IF ( L(1,3)+L(3,2).EQ.11 .AND. LCENT.EQ.6 ) D(2,1)=0.75 !Place the D in F 4* D * at Y=7/8 |
|---|
| 159 | IF ( L(1,4).EQ.2 .AND. LCENT.EQ.6 ) D(1,1)=0.5 !Set M in F 4** * * at X=1/8 If a C along (110) |
|---|
| 160 | IF ( L(2,2).EQ.18 ) GO TO 1556 !Is this a 4bar? |
|---|
| 161 | IF ( LCENT.GT.1 ) GO TO 1553 !Is the lattice primative? |
|---|
| 162 | IF ( L(3,2).EQ.10 .OR. L(4,2).EQ.10 ) GO TO 1552 !Yes. Do we have a N-glide normal to C? |
|---|
| 163 | IF ( L(1,3).EQ.13 .AND. L(2,3).EQ.12 ) GO TO 1551 !No. Do we have a 21 along B? |
|---|
| 164 | IF ( L(1,3).NE.10 ) GO TO 210 !No. Do we have a N-glide normal to A? |
|---|
| 165 | IF ( L(2,2).LE.0 ) GO TO 210 |
|---|
| 166 | IF ( L(2,2).GT.15 ) GO TO 210 |
|---|
| 167 | 1551 CONTINUE |
|---|
| 168 | D(1,3) = 0.5 |
|---|
| 169 | D(2,3) = 0.5 |
|---|
| 170 | GO TO 210 |
|---|
| 171 | 1552 CONTINUE |
|---|
| 172 | D(1,3) = 0.5 ! P 4n/n * * |
|---|
| 173 | GO TO 210 |
|---|
| 174 | 1553 CONTINUE |
|---|
| 175 | IF ( LCENT.LT.5 ) GO TO 1555 !Is the lattice I or F-centered? |
|---|
| 176 | ! YES. |
|---|
| 177 | IF ( L(1,4).EQ.2 ) D(2,1)=D(2,1)+0.5 !If there is a C along (110) place the D at Y=1/4 |
|---|
| 178 | IF ( L(4,2).NE.4 .AND. L(4,2).NE.11 ) GO TO 1554 !IS THIS I 41/A * * OR F 41/D * * ? |
|---|
| 179 | ! YES. |
|---|
| 180 | D(1,3) = 0.25 |
|---|
| 181 | IF ( LCENT.EQ.5 ) D(2,3) = 0.75 |
|---|
| 182 | GO TO 210 |
|---|
| 183 | 1554 CONTINUE |
|---|
| 184 | IF ( L(2,2).NE.12 ) GO TO 210 !Is there a 41 present? |
|---|
| 185 | ! YES. |
|---|
| 186 | IF ( LCENT.EQ.6 ) GO TO 1558 !If F-centered go to 1558 |
|---|
| 187 | D(2,3) = 0.5 ! SET THE B-AXIS TRANSLATION FLAGS FOR I 41 2 2 |
|---|
| 188 | GO TO 1557 |
|---|
| 189 | 1555 CONTINUE |
|---|
| 190 | IF ( LCENT.NE.4 ) IER=23 !Is the lattice C-centered? |
|---|
| 191 | IF ( IER.GT.0 ) GO TO 500 |
|---|
| 192 | IF ( L(3,2).EQ.4 .OR. L(4,2).EQ.4 ) GO TO 1559 !C-Centered. an A normal to C |
|---|
| 193 | ! IF ( L(3,2).EQ.0 ) D(1,1)=2.0*D(2,2)+D(1,1) |
|---|
| 194 | IF ( D(1,1).EQ.0.0 ) D(1,1)=2.0*D(2,2) |
|---|
| 195 | IF ( L(1,4).EQ.13 .AND. L(2,4).EQ.12 ) GO TO 1552 !Is there a 21 on the diagonal? |
|---|
| 196 | IF ( L(2,2).LE.0 ) GO TO 210 |
|---|
| 197 | IF ( L(1,4).NE.10 ) GO TO 210 !Is there a N-glide normal to (110)? |
|---|
| 198 | IF ( L(2,2).GT.15 ) GO TO 210 |
|---|
| 199 | D(1,1) = D(1,1)-2.0*D(2,2) |
|---|
| 200 | GO TO 1552 |
|---|
| 201 | 1556 CONTINUE |
|---|
| 202 | ! ACCOUNT FOR TRANSLATIONS DUE TO DIAGONAL SYMMETRY OPERATION |
|---|
| 203 | IF ( L(1,3).EQ.11 .AND. LCENT.EQ.6 ) D(3,1)=0.25 ! IF F 4B D 2 WE WANT THE 2 AT Z=1/8 |
|---|
| 204 | IF ( L(1,4).EQ.13 .AND. L(2,4).EQ.12 ) D(1,1)=0.5 ! IF * 4B * 21 WE WANT THE MIRROR AT X=1/4 |
|---|
| 205 | IF ( L(1,4).EQ.2 .OR. L(1,4).EQ.10 ) D(3,2)=0.5 !If a C- or a N-glide (110) set 2-axis at Z=1/4 |
|---|
| 206 | IF ( L(1,4).EQ.3 .OR. L(1,4).EQ.10 ) D(1,2)=0.5 !If a B- or a N-glide (110) SET 2 AT X=1/4 |
|---|
| 207 | IF ( L(1,4).NE.11 ) GO TO 210 |
|---|
| 208 | 1557 CONTINUE |
|---|
| 209 | IF ( LCENT.EQ.5 ) D(1,2) = 0.5 |
|---|
| 210 | D(3,2) = 0.75 |
|---|
| 211 | GO TO 210 |
|---|
| 212 | 1558 CONTINUE |
|---|
| 213 | D(1,3) = 0.25 ! F 41 * * |
|---|
| 214 | D(2,3) = 0.75 |
|---|
| 215 | GO TO 210 |
|---|
| 216 | 1559 CONTINUE |
|---|
| 217 | D(1,3) = 0.25 ! C 4*/A * * |
|---|
| 218 | D(2,3) = 0.25 |
|---|
| 219 | IF ( L(1,4).EQ.3 .OR. L(1,4).EQ.10 ) D(1,1)=0.5 |
|---|
| 220 | GO TO 210 |
|---|
| 221 | ELSE IF ( L(1,2).EQ.12 ) THEN |
|---|
| 222 | 141 IF ( L(1,3).EQ.12 ) GO TO 143 ! IT IS NOT C-AXIS UNIQUE MONOCLINIC |
|---|
| 223 | IF ( L(1,4).NE.12 ) GO TO 1399 |
|---|
| 224 | IM = 3 |
|---|
| 225 | 1419 CONTINUE |
|---|
| 226 | LAUENO = 2 !IT IS B-AXIS UNIQUE MONOCLINIC. (FULL SYMBOL USED) |
|---|
| 227 | NAXIS = 2 |
|---|
| 228 | IA = 4 |
|---|
| 229 | IC = 2 |
|---|
| 230 | NA = 1 |
|---|
| 231 | NB = 2 |
|---|
| 232 | NC = 3 |
|---|
| 233 | GO TO 1430 |
|---|
| 234 | ELSE IF ( L(1,3).EQ.12 ) THEN |
|---|
| 235 | 142 IF ( L(1,4).NE.12 ) GO TO 1399 ! IT IS A-AXIS UNIQUE MONOCLINIC |
|---|
| 236 | LAUENO = 2 |
|---|
| 237 | NAXIS = 1 |
|---|
| 238 | IA = 3 |
|---|
| 239 | IC = 2 |
|---|
| 240 | NA = 2 |
|---|
| 241 | NB = 1 |
|---|
| 242 | NC = 3 |
|---|
| 243 | IM = 2 |
|---|
| 244 | GO TO 1430 |
|---|
| 245 | 143 IF ( L(1,4).EQ.12 ) THEN |
|---|
| 246 | LAUENO = 1 ! 1BAR |
|---|
| 247 | ELSE |
|---|
| 248 | LAUENO = 2 ! IT IS C-AXIS UNIQUE MONOCLINIC |
|---|
| 249 | NAXIS = 3 |
|---|
| 250 | IA = 4 |
|---|
| 251 | IC = 3 |
|---|
| 252 | NA = 1 |
|---|
| 253 | NB = 3 |
|---|
| 254 | NC = 2 |
|---|
| 255 | IM = 4 |
|---|
| 256 | 1430 CONTINUE |
|---|
| 257 | IF ( L(2,IM).EQ.12 ) D(NB,NAXIS)=0.5 |
|---|
| 258 | IF ( L(3,IM).EQ.IA .OR. L(3,IM).EQ.10 ) D(NA,NAXIS)=0.5 |
|---|
| 259 | IF ( L(3,IM).EQ.IC .OR. L(3,IM).EQ.10 ) D(NC,NAXIS)=0.5 |
|---|
| 260 | IF ( L(4,IM).EQ.IA .OR. L(4,IM).EQ.10 ) D(NA,NAXIS)=0.5 |
|---|
| 261 | IF ( L(4,IM).EQ.IC .OR. L(4,IM).EQ.10 ) D(NC,NAXIS)=0.5 |
|---|
| 262 | END IF |
|---|
| 263 | GO TO 210 |
|---|
| 264 | ELSE |
|---|
| 265 | !It may be orthorhombic |
|---|
| 266 | 1399 CONTINUE |
|---|
| 267 | !It is orthorhombic |
|---|
| 268 | LAUENO = 3 |
|---|
| 269 | !Set up counts of the various types of mirrors. |
|---|
| 270 | IM = 0 |
|---|
| 271 | IR = 0 |
|---|
| 272 | IA = 0 |
|---|
| 273 | IB = 0 |
|---|
| 274 | IC = 0 |
|---|
| 275 | ID = 0 |
|---|
| 276 | I21 = 0 |
|---|
| 277 | IF ( L(1,2).NE.13 ) GO TO 1400 !Do we have a 2-axis along A |
|---|
| 278 | IF ( L(2,2).NE.12 ) GO TO 1401 !Yes, is it a 21? |
|---|
| 279 | D(1,2) = 0.5 |
|---|
| 280 | D(1,3) = 0.5 |
|---|
| 281 | I21 = 4 |
|---|
| 282 | GO TO 1401 |
|---|
| 283 | 1400 CONTINUE |
|---|
| 284 | IR = 1 |
|---|
| 285 | IF ( L(1,2).EQ.9 ) IM=4 |
|---|
| 286 | IF ( L(1,2).EQ.3 ) IB=1 |
|---|
| 287 | IF ( L(1,2).EQ.2 ) IC=1 |
|---|
| 288 | IF ( L(1,2).EQ.11 ) ID=1 |
|---|
| 289 | IF ( L(1,3).EQ.4 .OR. L(1,3).EQ.10 ) D(1,1)=0.5 |
|---|
| 290 | IF ( L(1,4).EQ.4 .OR. L(1,4).EQ.10 ) D(1,1)=D(1,1)+0.5 |
|---|
| 291 | |
|---|
| 292 | 1401 CONTINUE |
|---|
| 293 | IF ( L(1,3).NE.13 ) GO TO 1402 !Do we have a 2-axis along B |
|---|
| 294 | IF ( L(2,3).NE.12 ) GO TO 1403 !Yes, is it a 21? |
|---|
| 295 | D(2,1) = 0.5 !Yes, it is a 21 |
|---|
| 296 | D(2,3) = 0.5 |
|---|
| 297 | I21 = I21+2 |
|---|
| 298 | GO TO 1403 |
|---|
| 299 | 1402 CONTINUE |
|---|
| 300 | IR = IR+1 |
|---|
| 301 | IF ( L(1,3).EQ.9 ) IM=IM+2 |
|---|
| 302 | IF ( L(1,3).EQ.4 ) IA=1 |
|---|
| 303 | IF ( L(1,3).EQ.2 ) IC=IC+1 |
|---|
| 304 | IF ( L(1,3).EQ.11 ) ID=ID+1 |
|---|
| 305 | IF ( L(1,2).EQ.3 .OR. L(1,2).EQ.10 ) D(2,2)=0.5 |
|---|
| 306 | IF ( L(1,4).EQ.3 .OR. L(1,4).EQ.10 ) D(2,2)=D(2,2)+0.5 |
|---|
| 307 | |
|---|
| 308 | 1403 CONTINUE |
|---|
| 309 | IF ( L(1,4).NE.13 ) GO TO 1404 !Do we have a 2-axis along C |
|---|
| 310 | IF ( L(2,4).NE.12 ) GO TO 1405 !Yes, is it a 21? |
|---|
| 311 | D(3,1) = 0.5 |
|---|
| 312 | D(3,2) = 0.5 |
|---|
| 313 | I21 = I21+1 |
|---|
| 314 | GO TO 1405 |
|---|
| 315 | |
|---|
| 316 | 1404 CONTINUE |
|---|
| 317 | IR = IR+1 |
|---|
| 318 | IF ( L(1,4).EQ.9 ) IM=IM+1 |
|---|
| 319 | IF ( L(1,4).EQ.4 ) IA=IA+1 |
|---|
| 320 | IF ( L(1,4).EQ.3 ) IB=IB+1 |
|---|
| 321 | ! IF ( L(1,4).EQ.2 ) GO TO 500 |
|---|
| 322 | IF ( L(1,4).EQ.11 ) ID=ID+1 |
|---|
| 323 | IF ( L(1,2).EQ.2 .OR. L(1,2).EQ.10 ) D(3,3)=0.5 |
|---|
| 324 | IF ( L(1,3).EQ.2 .OR. L(1,3).EQ.10 ) D(3,3)=D(3,3)+0.5 |
|---|
| 325 | 1405 CONTINUE |
|---|
| 326 | !If there are 3 mirrors check for centering |
|---|
| 327 | ! which may alter the origin location |
|---|
| 328 | IF ( IR.EQ.3 ) THEN ! 3 mirrors present. Is the lattice centered? |
|---|
| 329 | IF ( LCENT.EQ.1 ) THEN !No |
|---|
| 330 | !Yes. Is it A-centered? |
|---|
| 331 | ELSE IF ( LCENT.EQ.2 ) THEN !An A-centered lattice. |
|---|
| 332 | IF ( IB+IC.EQ.1 .AND. IA.NE.2 ) THEN !If only one B or C glide present relocate the mirrors by A |
|---|
| 333 | D(2,2) = D(2,2)+0.5 |
|---|
| 334 | D(3,3) = D(3,3)+0.5 |
|---|
| 335 | END IF |
|---|
| 336 | ELSE IF ( LCENT.EQ.3 ) THEN !A B-centered lattice |
|---|
| 337 | IF ( IA+IC.EQ.1 .AND. IB.NE.2 ) THEN |
|---|
| 338 | D(1,1) = D(1,1)+0.5 |
|---|
| 339 | D(3,3) = D(3,3)+0.5 |
|---|
| 340 | END IF |
|---|
| 341 | ELSE IF ( LCENT.EQ.4 ) THEN !A C-centered lattice |
|---|
| 342 | IF ( IA+IB.EQ.1 .AND. IC.NE.2 ) THEN |
|---|
| 343 | D(1,1) = D(1,1)+0.5 |
|---|
| 344 | D(2,2) = D(2,2)+0.5 |
|---|
| 345 | END IF |
|---|
| 346 | ELSE IF ( LCENT.EQ.5 ) THEN !It is I-centered |
|---|
| 347 | IF ( IA+IB+IC.EQ.1 ) THEN !Yes. if only 1 glide plane shift the mirrors by I |
|---|
| 348 | D(1,1) = D(1,1)+0.5 |
|---|
| 349 | D(2,2) = D(2,2)+0.5 |
|---|
| 350 | D(3,3) = D(3,3)+0.5 |
|---|
| 351 | END IF |
|---|
| 352 | END IF |
|---|
| 353 | ELSE !Less than 3 mirrors. set up the 2-axes locations |
|---|
| 354 | IF ( I21.EQ.4 .OR. I21.EQ.5 .OR. I21.EQ.7 ) D(1,2)=0.0 |
|---|
| 355 | IF ( I21.EQ.6 .OR. I21.EQ.7 ) D(1,3)=0.0 |
|---|
| 356 | IF ( I21.EQ.3 ) D(2,1)=0.0 |
|---|
| 357 | IF ( I21.EQ.2 .OR. I21.EQ.6 .OR. I21.EQ.7 ) D(2,3)=0.0 |
|---|
| 358 | IF ( I21.EQ.1 .OR. I21.EQ.3 .OR. I21.EQ.7 ) D(3,1)=0.0 |
|---|
| 359 | IF ( I21.EQ.5 ) D(3,2)=0.0 |
|---|
| 360 | IF ( IM.LE.0 ) THEN |
|---|
| 361 | ELSE IF ( IM.EQ.1 .AND. (I21.EQ.4 .OR. I21.EQ.2) |
|---|
| 362 | 1 .AND. D(3,3).NE.0.0 ) THEN |
|---|
| 363 | D(3,3) = 0.0 |
|---|
| 364 | D(3,2) = D(3,2)+0.5 |
|---|
| 365 | ELSE IF ( IM.EQ.2 .AND. (I21.EQ.4 .OR. I21.EQ.1) |
|---|
| 366 | 1 .AND. D(2,2).NE.0.0 ) THEN |
|---|
| 367 | D(2,2) = 0.0 |
|---|
| 368 | D(2,1) = D(2,1)+0.5 |
|---|
| 369 | ELSE IF ( IM.EQ.4 .AND. (I21.EQ.2 .OR. I21.EQ.1) |
|---|
| 370 | 1 .AND. D(1,1).NE.0.0 ) THEN |
|---|
| 371 | D(1,1) = 0.0 |
|---|
| 372 | D(1,3) = D(1,3)+0.5 |
|---|
| 373 | END IF |
|---|
| 374 | END IF |
|---|
| 375 | GO TO 210 |
|---|
| 376 | END IF |
|---|
| 377 | END IF |
|---|
| 378 | 209 CONTINUE |
|---|
| 379 | I209 = 1 |
|---|
| 380 | 210 CONTINUE |
|---|
| 381 | RETURN |
|---|
| 382 | 500 CONTINUE |
|---|
| 383 | IF ( IER.EQ.0 ) IER=5 |
|---|
| 384 | RETURN |
|---|
| 385 | END |
|---|
