Program : CELLO
Version : 961121
Author : Gerard J. Kleywegt, Dept. of Cell and Molecular Biology,
Uppsala University, Biomedical Centre, Box 590,
SE-751 24 Uppsala, SWEDEN
E-mail : gerard@xray.bmc.uu.se
Purpose : play with your unit cell
Package : X-UTIL
Reference(s) for this program:
* 1 * G.J. Kleywegt (1992-1999). Uppsala University, Uppsala, Sweden. Unpublished program.
* 2 * G.J. Kleywegt & T.A. Jones (1999 ?). Chapter 25.2.6. O and associated programs. Int. Tables for Crystallography, Volume F. To be published.
940308 - print rotation angles etc corresponding to NCS operators
940316 - allow O NCS datablock files to have "!" comment lines
940525 - 0.9 - use standard routines for listing and analysing
SGS and NCS operators
950201 -0.9.3- removed small bug from Export (X-PLOR) option
961121 -0.9.4- minor bug fix
A trivial little program to play with your unit cell, create
certain data-blocks for use with "O", read/write O and XPLOR
files with non-crystallographic symmetry operators, etc.
NOTE: the NCS-operators for X-PLOR can be generated with the
program XPAND.
NOTE: most options in this program are nowadays found in other
programs (XPAND, MOLEMAN, O, MAPMAN).
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- ? - list available options Quit - stop program Cartesian_to_fractional - convert coordinates (in your cell) Fractional_to_Cartesian - ditto Apply_symmetry_operators - to a certain point Redefine_cell_constants - restart the program List_cell_constants - guess what Spacegroup_datablock_for_O - generate just that Draw_cell_datablock_for_O - ditto Import_NCS_data - import NCS operators (manual, XPLOR, O) Export_NCS_data - export NCS operators (screen, XPLOR, O) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----*** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO ***
Version - 920911/0.4 By - Gerard J. Kleywegt, Dept. Mol. Biology, BMC, Uppsala (S) User I/O - routines courtesy of Rolf Boelens, Univ. of Utrecht (NL)
Started - Fri Sep 11 20:56:53 1992 User - gerard Tty - /dev/ttyq4
*** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO ***
... Initialising ...
***** CELLO ***** CELLO ***** CELLO ***** CELLO *****
Current version : 920911/0.4 Max nr of symmetry operators : 32 Max nr of NCS operators : 32
***** CELLO ***** CELLO ***** CELLO ***** CELLO *****
Cell axes (A) : ( 100.000 100.000 100.000) Angles (degrees) : ( 90.000 90.000 90.000) Nr SYM operators : ( 1) Nr NCS operators : ( 1) SYM # 1 : 1.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000 0.000 Determinant of rotation matrix = 1.000000 NCS # 1 : 1.0000000 0.0000000 0.0000000 0.0000 0.0000000 1.0000000 0.0000000 0.0000 0.0000000 0.0000000 1.0000000 0.0000 Determinant of rotation matrix = 1.000000
Select an option : ==================
? Quit Cartesian_to_fractional Fractional_to_Cartesian List_cell_constants Redefine_cell_constants Spacegroup_datablock_for_O Draw_cell_datablock_for_O Import_NCS_data Export_NCS_data Apply_symmetry_operators
Option ? (L) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Option ? (L)
r
Axes (A) ? ( 100.000 100.000 100.000)
100.8 95.4 105.2
a,b,c : 100.80 95.40 105.20
Angles (deg) ? ( 90.000 90.000 90.000)
90. 92.4 90.0
alpha,beta,gamma : 90.00 92.40 90.00
Symmetry operators: Manual or O-file (M/O) ? (O)
O file name ? (c2.o)
Data block name : (.SPACE_GROUP_OPERATORS)
Nr symmops : ( 4)
Format : ((3F10.2))
1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
-1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
-1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
1.00 0.50 0.50 0.00
-1.00 0.00 0.00 0.00
1.00 0.00 0.00 0.00
-1.00 0.50 0.50 0.00
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Option ? (R)
im
Xplor-file, O-file or Manual input (X/O/M) ? (M)
x
XPLOR filename ? ()
ncs.inp
NCS operator : ( 1)
1.0000000 0.0000000 0.0000000 0.0000
0.0000000 1.0000000 0.0000000 0.0000
0.0000000 0.0000000 1.0000000 0.0000
Operator name ? (unit_operator)
NCS operator : ( 2)
-0.6093410 -0.0021840 0.7929050 110.5281
0.0265770 -0.9994910 0.0176720 37.4937
0.7924630 0.0318420 0.6090880 -54.4041
Operator name ? (ncs_operator_2)
NCS operator : ( 3)
-0.6239080 0.1083360 0.7739520 107.1462
0.0411870 -0.9844100 0.1709970 35.2870
0.7804120 0.1385630 0.6097190 -3.3917
Operator name ? (ncs_operator_3)
NCS operator : ( 4)
0.9951400 -0.0980170 -0.0094390 0.2364
0.0984530 0.9921840 0.0766640 -7.3961
0.0018510 -0.0772210 0.9970120 53.9465
Operator name ? (ncs_operator_4)
Nr of NCS operators read : ( 4)
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
Option ? (IM)
l
Cell axes (A) : ( 100.800 95.400 105.200)
Angles (degrees) : ( 90.000 92.400 90.000)
Nr SYM operators : ( 4)
Nr NCS operators : ( 4)
SYM # 1 : 1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000
0.000 0.000 1.000 0.000
Determinant of rotation matrix = 1.000000
SYM # 2 : -1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000
0.000 0.000 -1.000 0.000
Determinant of rotation matrix = 1.000000
SYM # 3 : 1.000 0.000 0.000 0.500
0.000 1.000 0.000 0.500
0.000 0.000 1.000 0.000
Determinant of rotation matrix = 1.000000
SYM # 4 : -1.000 0.000 0.000 0.500
0.000 1.000 0.000 0.500
0.000 0.000 -1.000 0.000
Determinant of rotation matrix = 1.000000
NCS # 1 : 1.0000000 0.0000000 0.0000000 0.0000
0.0000000 1.0000000 0.0000000 0.0000
0.0000000 0.0000000 1.0000000 0.0000
Determinant of rotation matrix = 1.000000
NCS # 2 : -0.6093410 -0.0021840 0.7929050 110.5281
0.0265770 -0.9994910 0.0176720 37.4937
0.7924630 0.0318420 0.6090880 -54.4041
Determinant of rotation matrix = 1.000000
NCS # 3 : -0.6239080 0.1083360 0.7739520 107.1462
0.0411870 -0.9844100 0.1709970 35.2870
0.7804120 0.1385630 0.6097190 -3.3917
Determinant of rotation matrix = 0.999999
NCS # 4 : 0.9951400 -0.0980170 -0.0094390 0.2364
0.0984530 0.9921840 0.0766640 -7.3961
0.0018510 -0.0772210 0.9970120 53.9465
Determinant of rotation matrix = 0.999999
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (L) car Cartesian coordinates ? ( 0.000 0.000 0.000)Fractional coordinates : ( 0.000 0.000 0.000)
Option ? (CAR)
Cartesian coordinates ? ( 0.000 0.000 0.000) 50 83 23 Fractional coordinates : ( 0.506 0.870 0.219) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (CAR) fr Fractional coordinates ? ( 0.506 0.870 0.219) .3 .5 .92 Cartesian coordinates : ( 26.187 47.700 96.699) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (FR) spa Filename ? (spgrp.o)ERROR --- XOPXNA - error # 126 while opening NEW file : spgrp.o Open file as OLD (Y/N) ? (N) y ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (SPA) dr Filename ? (cell.o)ERROR --- XOPXNA - error # 126 while opening NEW file : cell.o Open file as OLD (Y/N) ? (N) y ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (DR) ex Xplor-file, O-file or Merely to the screen (X/O/M) ? (X) o Operator : (unit_operator) O filename ? () a_to_a.o Format ? ((3f15.7))Operator : (ncs_operator_2) O filename ? () a_to_b.o ERROR --- XOPXNA - error # 126 while opening NEW file : a_to_b.o Open file as OLD (Y/N) ? (N) y Format ? ((3f15.7))
Operator : (ncs_operator_3) O filename ? () a_to_c.o ERROR --- XOPXNA - error # 126 while opening NEW file : a_to_c.o Open file as OLD (Y/N) ? (N) y Format ? ((3f15.7))
Operator : (ncs_operator_4) O filename ? () a_to_d.o ERROR --- XOPXNA - error # 126 while opening NEW file : a_to_d.o Open file as OLD (Y/N) ? (N) y Format ? ((3f15.7)) ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (EX) appl Fractional coordinates ? ( 0.300 0.500 0.920) .123 .456 .789 Fract coords SYM # 1 & NCS # 1 : 0.123 0.456 0.789 Cart coords SYM # 1 & NCS # 1 : 8.923 43.502 82.930 Fract coords SYM # 1 & NCS # 2 : 1.696 -0.045 0.043 Cart coords SYM # 1 & NCS # 2 : 170.752 -4.284 4.564 Fract coords SYM # 1 & NCS # 3 : 1.716 0.073 0.572 Cart coords SYM # 1 & NCS # 3 : 170.476 7.011 60.163 Fract coords SYM # 1 & NCS # 4 : 0.096 0.451 1.268 Cart coords SYM # 1 & NCS # 4 : 4.069 43.002 133.286 Fract coords SYM # 2 & NCS # 1 : -0.123 0.456 -0.789 Cart coords SYM # 2 & NCS # 1 : -8.923 43.502 -82.930 Fract coords SYM # 2 & NCS # 2 : 0.451 -0.081 -1.052 Cart coords SYM # 2 & NCS # 2 : 50.114 -7.689 -110.601 Fract coords SYM # 2 & NCS # 3 : 0.505 -0.232 -0.522 Cart coords SYM # 2 & NCS # 3 : 53.242 -22.085 -54.891 Fract coords SYM # 2 & NCS # 4 : -0.134 0.299 -0.306 Cart coords SYM # 2 & NCS # 4 : -12.124 28.530 -32.112 Fract coords SYM # 3 & NCS # 1 : 0.623 0.956 0.789 Cart coords SYM # 3 & NCS # 1 : 59.323 91.202 82.930 Fract coords SYM # 3 & NCS # 2 : 1.407 -0.531 0.438 Cart coords SYM # 3 & NCS # 2 : 139.937 -50.620 46.023 Fract coords SYM # 3 & NCS # 3 : 1.475 -0.397 1.009 Cart coords SYM # 3 & NCS # 3 : 144.199 -37.869 106.106 Fract coords SYM # 3 & NCS # 4 : 0.545 0.999 1.234 Cart coords SYM # 3 & NCS # 4 : 49.549 95.292 129.696 Fract coords SYM # 4 & NCS # 1 : 0.377 0.956 -0.789 Cart coords SYM # 4 & NCS # 1 : 41.477 91.202 -82.930 Fract coords SYM # 4 & NCS # 2 : 0.163 -0.566 -0.658 Cart coords SYM # 4 & NCS # 2 : 19.299 -54.025 -69.142 Fract coords SYM # 4 & NCS # 3 : 0.264 -0.702 -0.085 Cart coords SYM # 4 & NCS # 3 : 26.965 -66.966 -8.949 Fract coords SYM # 4 & NCS # 4 : 0.316 0.847 -0.340 Cart coords SYM # 4 & NCS # 4 : 33.356 80.819 -35.702 ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- Option ? (APPL) quit*** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO ***
Version - 920911/0.4 Started - Fri Sep 11 20:56:53 1992 Stopped - Fri Sep 11 21:00:02 1992
CPU-time taken : User - 0.4 Sys - 0.3 Total - 0.7
*** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO *** CELLO ***
STOP ... All done ... statement executed ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
< % 321 gerard sirius 20:44:51 progs/cello> cat spgrp.o
.space_group_operators R 48 (3f10.2)
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
0.00 0.00 0.00
-1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 -1.00
0.00 0.00 0.00
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
0.50 0.50 0.00
-1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 -1.00
0.50 0.50 0.00
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
< % 322 gerard sirius 20:44:51 progs/cello> cat a_to_c.o
ncs_operator_3 R 12 (3f15.7)
-0.6239080 0.0411870 0.7804120
0.1083360 -0.9844100 0.1385630
0.7739520 0.1709970 0.6097190
107.1462021 35.2869987 -3.3917000
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- < % 325 gerard sirius 20:44:51 progs/cello> cat cell.o CELL T 24 40 begin cell colour 16799999 t 10.080 0.000 0.000 X t 0.000 9.540 0.000 Y t -0.441 0.000 10.511 Z m 0.000 0.000 0.000 l 100.800 0.000 0.000 l 100.800 95.400 0.000 l 0.000 95.400 0.000 l 0.000 0.000 0.000 m -4.405 0.000 105.108 l 96.395 0.000 105.108 l 96.395 95.400 105.108 l -4.405 95.400 105.108 l -4.405 0.000 105.108 m 0.000 0.000 0.000 l -4.405 0.000 105.108 m 100.800 0.000 0.000 l 96.395 0.000 105.108 m 100.800 95.400 0.000 l 96.395 95.400 105.108 m 0.000 95.400 0.000 l -4.405 95.400 105.108 end_object ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE ----- EXAMPLE -----
None, at present.
Created at Fri Dec 18 19:42:06 1998
by MAN2HTML version 971024/1.6