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xray.problems
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**********
read.me
**********
This disk contains 4 files, containing information on the x-ray crystallography
travelling salesman problem. A small amount of initial problem data is
converted to coordinates for each node.1 Costs on edges are computed from these
coordinates.
READ.ME this file
DAUX.FOR three routines:
1) setpts: converts crystal parameters to a list of angle data,
calling "angles"
2) tcost: just computes cost of a tour stored in a particular
way, using angle data, calling "cost"
3) angles: computes the angle settings for a particular
diffraction spot.
DEQ.FOR computes delay time between points using equal motor speed
DUNEQ.FOR the same for an arbitrary set of different motor speeds
Below are some sample problem data.1 The orientation matrices depend on the
identity of the crystal and upon the exact placement of the crystal in the
diffractometer.1 The wavelengths I have here were arbitrary within about a
factor of 5.1 These were chosen to give useful problem sizes.1 The range of
miller indices here are chosen so that any diffraction spot obtainable at the
wavelength will be included, hence many of the values in the range will not
be observable.1 Other, smaller ranges may be of interest.
a: ammonium tartrate
orientation matrix:
0.000611 -0.097614 0.058167
-0.000096 -0.082140 -0.069231
0.130702 0.000412 -0.000336
wavelength 1.35 (angstroms)
h -11:11 k -11:11 l -16:16
b: biphenyl
orientation matrix:
0.071768 0.030788 0.090134
0.052640 0.108354 -0.048502
-0.154363 0.051269 0.025556
wavelength 1.00
h -11:11 k -16:16 l -19:19
d: dinitrodiphenyltetrathiofulvalene
orientation matrix:
0.110766 0.011892 0.011527
0.069513 0.006824 0.104504
0.001230 -0.090351 0.000203
wavelength 1.35
h -14:14 k -16:16 l -17:17
e: bis-2-imidazole iron (octaethylporphyrin)
orientation matrix
0.113037 -0.038699 -0.034727
-0.006078 -0.092717 0.085398
-0.074150 -0.093327 -0.102470
wavelength 1.00
h -15:15 k -14:14 l -14:14
f: iron dipyridyltetraphenylporphyrin
orientation matrix
0.056862 -0.108080 0.034004
0.030175 -0.004372 -0.084995
0.103571 0.004387 -0.002003
wavelength 1.35
h -14:14 k -16:16 l -17:17
n
a 9070
b 14464
d 14012
e 13590
f 13804
*********************************************************************
C A COLLECTION OF COMMON ROUTINES, MOSTLY FOR SETUP OF THE DAU00010
C TRAVELLING SALESMAN PROBLEM. DAU00020
C DOUBLE PRECISION VERSION DAU00030
C DAU00040
C SETPTS: COMPUTE COORDINATES OF VERTICES DAU00050
C DAU00060
C THIS ROUTINE TAKES AS ARGUMENTS THE PARAMETERS OF THE CRYSTAL DAU00070
C AND THE DESIRED RANGES OF MILLER INDICES AND COMPUTES THE COORDINATESDAU00080
C OF THE DETECTOR CORRESPONDING TO THE DESIRED REFLECTIONS. DAU00090
C DAU00100
C INPUT PARAMETERS: DAU00110
C ORIENT MATRIX OF VECTORS DEFINING RECIPROCAL LATTICE DAU00120
C LAMBDA WAVELENGTH OF X-RAY BEAM IN INVERSE ANGSTROMS DAU00130
C HLO, HHI, KLO, KHI, LLO, LHI RANGES OF MILLER INDICES H, K, L DAU00140
C DAU00150
C OUTPUT: DAU00160
C NO PARAMETERS ARE CHANGED. IN COMMON /POINTS/, N IS SET TO THE DAU00170
C NUMBER OF POINTS TO WHICH IT IS POSSIBLE TO MOVE THE DETECTOR, DAU00180
C AND THE COORDINATES OF THOSE POINTS ARE PLACED IN PHI, CHI, DAU00190
C AND TWOTH. DAU00200
C DAU00210
SUBROUTINE SETPTS (ORIENT, LAMBDA, HLO, HHI, KLO, KHI, LLO, LHI) DAU00220
C DAU00230
****************************************************************************
***************************************************************************
C TCOST: RETURN THE TOTAL COST OF A TOUR DAU00970
C DAU00980
C INPUT: DAU00990
C TOUR TOUR(V) IS THE VERTEX FOLLOWING V IN THE TOUR. DAU01000
C THE POINTS ARE IN COMMON /POINTS/ AS DESCRIBED IN SETPTS.DAU01010
C DAU01020
DOUBLE PRECISION FUNCTION TCOST (TOUR) DAU01030
C DAU01040
********************************************************************* DAU01410
******************************************************************** DAU01420
C ANGLES: GIVEN MILLER INDICES OF A REFLECTION, DAU01430
C COMPUTE POSITIONING INFORMATION FOR DAU01440
C THE DETECTOR. DAU01450
C DAU01460
C FROM MATT SMALL, APRIL 5, 1984. DAU01470
C DAU01480
C INPUT PARAMETERS: DAU01490
C IH, K, L MILLER INDICES DAU01500
C ORIENT 3 BY 3 MATRIX OF VECTORS DEFINING THE RECIPROCAL DAU01510
C LATTICE DAU01520
C LAMBDA WAVELENGTH OF X-RAY BEAM (IN INVERSE ANGSTROMS) DAU01530
C OMEGA 'MUST BE KEPT AT 0.0' - FINN NIELSEN DAU01540
C DAU01550
C OUTPUT PARAMETERS: DAU01560
C FI, KHI, TWOT CALCULATED ANGLES PHI, CHI, AND TWO*THETA DAU01570
C POSIBL FALSE IF IT IS IMPOSSIBLE TO MOVE DAU01580
C TO THE REFLECTION. DAU01590
C DAU01600
C DAU01610
SUBROUTINE ANGLES (IH, K, L, ORIENT, LAMBDA, OMEGA, DAU01620
$ FI, KHI, TWOT, POSIBL) DAU01630
******************************************************************
david shallcross
**********
deq.f
**********
DOUBLE PRECISION FUNCTION COST(V,W) DEQ00010
COMMON /MSTPRM/ MSGLVL DEQ00020
COMMON /POINTS/ PHI,CHI,TWOTH,N DEQ00030
INTEGER N,MSGLVL DEQ00040
DOUBLE PRECISION PHI(20000),CHI(20000),TWOTH(20000) DEQ00050
INTEGER V,W DEQ00060
DOUBLE PRECISION DMIN1,DMAX1,DABS DEQ00070
DOUBLE PRECISION DISTP,DISTC,DISTT DEQ00080
DISTP=DMIN1(DABS(PHI(V)-PHI(W)),DABS(DABS(PHI(V)-PHI(W))-360.0E+0)DEQ00090
$ ) DEQ00100
DISTC=DABS(CHI(V)-CHI(W)) DEQ00110
DISTT=DABS(TWOTH(V)-TWOTH(W)) DEQ00120
COST=DMAX1(DISTP/1.00E+0,DISTC/1.0E+0,DISTT/1.00E+0) DEQ00130
RETURN DEQ00140
END DEQ00150
**********
duneq.f
**********
DOUBLE PRECISION FUNCTION COST(V,W) DUN00010
COMMON /MSTPRM/ MSGLVL DUN00020
COMMON /POINTS/ PHI,CHI,TWOTH,N DUN00030
INTEGER N,MSGLVL DUN00040
DOUBLE PRECISION PHI(20000),CHI(20000),TWOTH(20000) DUN00050
INTEGER V,W DUN00060
DOUBLE PRECISION DMIN1,DMAX1,DABS DUN00070
DOUBLE PRECISION DISTP,DISTC,DISTT DUN00080
DISTP=DMIN1(DABS(PHI(V)-PHI(W)),DABS(DABS(PHI(V)-PHI(W))-360.0E+0)DUN00090
$ ) DUN00100
DISTC=DABS(CHI(V)-CHI(W)) DUN00110
DISTT=DABS(TWOTH(V)-TWOTH(W)) DUN00120
COST=DMAX1(DISTP/1.25E+0,DISTC/1.5E+0,DISTT/1.15E+0) DUN00130
RETURN DUN00140
END DUN00150
**********
daux.f
**********
C A COLLECTION OF COMMON ROUTINES, MOSTLY FOR SETUP OF THE DAU00010
C TRAVELLING SALESMAN PROBLEM. DAU00020
C DOUBLE PRECISION VERSION DAU00030
C DAU00040
C SETPTS: COMPUTE COORDINATES OF VERTICES DAU00050
C DAU00060
C THIS ROUTINE TAKES AS ARGUMENTS THE PARAMETERS OF THE CRYSTAL DAU00070
C AND THE DESIRED RANGES OF MILLER INDICES AND COMPUTES THE COORDINATESDAU00080
C OF THE DETECTOR CORRESPONDING TO THE DESIRED REFLECTIONS. DAU00090
C DAU00100
C INPUT PARAMETERS: DAU00110
C ORIENT MATRIX OF VECTORS DEFINING RECIPROCAL LATTICE DAU00120
C LAMBDA WAVELENGTH OF X-RAY BEAM IN INVERSE ANGSTROMS DAU00130
C HLO, HHI, KLO, KHI, LLO, LHI RANGES OF MILLER INDICES H, K, L DAU00140
C DAU00150
C OUTPUT: DAU00160
C NO PARAMETERS ARE CHANGED. IN COMMON /POINTS/, N IS SET TO THE DAU00170
C NUMBER OF POINTS TO WHICH IT IS POSSIBLE TO MOVE THE DETECTOR, DAU00180
C AND THE COORDINATES OF THOSE POINTS ARE PLACED IN PHI, CHI, DAU00190
C AND TWOTH. DAU00200
C DAU00210
SUBROUTINE SETPTS (ORIENT, LAMBDA, HLO, HHI, KLO, KHI, LLO, LHI) DAU00220
C DAU00230
COMMON /MSTPRM/ MSGLVL DAU00240
COMMON /POINTS/ PHI, CHI, TWOTH, N DAU00250
INTEGER N, MSGLVL DAU00260
INTEGER INC ,INC2, KSTART,LSTART,KEND,LEND,MOD DAU00270
DOUBLE PRECISION PHI(20000), CHI(20000), TWOTH(20000) DAU00280
C DAU00290
DOUBLE PRECISION ORIENT(3,3), LAMBDA DAU00300
INTEGER HLO, HHI, KLO, KHI, LLO, LHI DAU00310
INTEGER H, K, L, IMPOSS DAU00320
DOUBLE PRECISION P, C, T DAU00330
LOGICAL POSIBL DAU00340
DOUBLE PRECISION DMIN1,DMAX1 DAU00350
DOUBLE PRECISION MINP,MINC,MINT,MAXP,MAXC,MAXT DAU00360
MINP = 360.0D+0 DAU00370
MINC = 180.0D+0 DAU00380
MINT = 155.0D+0 DAU00390
MAXP = 0.0D+0 DAU00400
MAXC = -180.0D+0 DAU00410
MAXT = -55.0D+0 DAU00420
C DAU00430
IF (MSGLVL .GE. 2) WRITE (*,*) 'ENTERING SETPTS' DAU00440
N=0 DAU00450
IMPOSS = 0 DAU00460
DO 100 H = HLO, HHI DAU00470
IF (MOD(H-HLO,2).EQ.0) THEN DAU00480
INC = 1 DAU00490
KSTART = KLO DAU00500
KEND = KHI DAU00510
ELSE DAU00520
INC = -1 DAU00530
KSTART = KHI DAU00540
KEND = KLO DAU00550
ENDIF DAU00560
DO 100 K = KSTART, KEND, INC DAU00570
IF (MOD((H + K - HLO -KLO),2).EQ.0) THEN DAU00580
INC2 = 1 DAU00590
LSTART = LLO DAU00600
LEND = LHI DAU00610
ELSE DAU00620
INC2 = -1 DAU00630
LSTART = LHI DAU00640
LEND =LLO DAU00650
ENDIF DAU00660
DO 100 L = LSTART, LEND, INC2 DAU00670
CALL ANGLES (H, K, L, ORIENT, LAMBDA, 0.0D0, P, C, T, POSIBL) DAU00680
IF (POSIBL) GOTO 90 DAU00690
IMPOSS = IMPOSS + 1 DAU00700
IF (MSGLVL .GE. 2) WRITE (*,*) 'POINT H, K, L =', DAU00710
$ H, K, L, ' IS NOT POSSIBLE' DAU00720
GOTO 100 DAU00730
90 CONTINUE DAU00740
N = N+1 DAU00750
PHI(N) = P DAU00760
CHI(N) = C DAU00770
TWOTH(N) = T DAU00780
MINP = DMIN1(MINP,P) DAU00790
MINC = DMIN1(MINC,C) DAU00800
MINT = DMIN1(MINT,T) DAU00810
MAXP = DMAX1(MAXP,P) DAU00820
MAXC = DMAX1(MAXC,C) DAU00830
MAXT = DMAX1(MAXT,T) DAU00840
c IF (MSGLVL .GE. 3) WRITE (*,*) N, 'H,K,L=', DAU00850
c $ H, K, L, 'PHI,CHI,TWOTH=', P, C, T DAU00860
c********
WRITE (*,*) n, p, c, t
c********
100 CONTINUE DAU00870
IF (MSGLVL .GE. 1) DAU00880
$ WRITE(*,*) IMPOSS, ' POINTS WERE NOT POSSIBLE.' DAU00890
IF (MSGLVL .GE. 1) WRITE (*,*) N, 'POINTS TO VISIT.' DAU00900
WRITE(*,*) 'PHI RANGE: ',MINP,MAXP DAU00910
WRITE(*,*) 'CHI RANGE: ',MINC,MAXC DAU00920
WRITE(*,*) 'TWOTH RANGE: ',MINT,MAXT DAU00930
IF (MSGLVL .GE. 2) WRITE (*,*) 'LEAVING SETPTS' DAU00940
RETURN DAU00950
END DAU00960
C TCOST: RETURN THE TOTAL COST OF A TOUR DAU00970
C DAU00980
C INPUT: DAU00990
C TOUR TOUR(V) IS THE VERTEX FOLLOWING V IN THE TOUR. DAU01000
C THE POINTS ARE IN COMMON /POINTS/ AS DESCRIBED IN SETPTS.DAU01010
C DAU01020
DOUBLE PRECISION FUNCTION TCOST (TOUR) DAU01030
C DAU01040
COMMON /MSTPRM/ MSGLVL DAU01050
COMMON /POINTS/ PHI, CHI, TWOTH, N DAU01060
INTEGER N, MSGLVL DAU01070
DOUBLE PRECISION PHI(20000), CHI(20000), TWOTH(20000) DAU01080
C DAU01090
EXTERNAL COST DAU01100
DOUBLE PRECISION COST DAU01110
INTEGER TOUR(N) DAU01120
INTEGER V, W, I, HOURS, MINITS, SECNDS DAU01130
DOUBLE PRECISION C DAU01140
C DAU01150
IF (MSGLVL .GE. 2) WRITE (*,*) 'ENTERING TCOST' DAU01160
V = 1 DAU01170
TCOST = 0.0D0 DAU01180
DO 100 I = 1, N DAU01190
W = TOUR(V) DAU01200
C = COST(V,W) DAU01210
IF (MSGLVL .GE. 3) DAU01220
$ WRITE (*,*) 'EDGE:', V, W, 'COST:', C DAU01230
TCOST = TCOST + C DAU01240
V = W DAU01250
IF (V .EQ. 1 .AND. I .NE. N) GOTO 800 DAU01260
100 CONTINUE DAU01270
IF (V .NE. 1) GOTO 800 DAU01280
HOURS = TCOST / 3600 DAU01290
MINITS = (TCOST-3600*HOURS) / 60 DAU01300
SECNDS = TCOST - 3600*HOURS - 60*MINITS DAU01310
IF (MSGLVL .GE. 1) DAU01320
$ WRITE (*,*) 'COST OF TOUR IS', TCOST, ' SEC.' DAU01330
IF (MSGLVL .GE. 1) DAU01340
$ WRITE (*,*) HOURS, 'HR.', MINITS, 'MIN.', SECNDS, 'SEC.' DAU01350
IF (MSGLVL .GE. 2) WRITE (*,*) 'LEAVING TCOST' DAU01360
RETURN DAU01370
C DAU01380
800 IF (MSGLVL .GE. 1) DAU01390
$ WRITE (*,*) 'TCOST DETECTS ILLEGAL TOUR' DAU01400
STOP DAU01410
END DAU01420
C ANGLES: GIVEN MILLER INDICES OF A REFLECTION, DAU01430
C COMPUTE POSITIONING INFORMATION FOR DAU01440
C THE DETECTOR. DAU01450
C DAU01460
C FROM MATT SMALL, APRIL 5, 1984. DAU01470
C DAU01480
C INPUT PARAMETERS: DAU01490
C IH, K, L MILLER INDICES DAU01500
C ORIENT 3 BY 3 MATRIX OF VECTORS DEFINING THE RECIPROCAL DAU01510
C LATTICE DAU01520
C LAMBDA WAVELENGTH OF X-RAY BEAM (IN INVERSE ANGSTROMS) DAU01530
C OMEGA 'MUST BE KEPT AT 0.0' - FINN NIELSEN DAU01540
C DAU01550
C OUTPUT PARAMETERS: DAU01560
C FI, KHI, TWOT CALCULATED ANGLES PHI, CHI, AND TWO*THETA DAU01570
C POSIBL FALSE IF IT IS IMPOSSIBLE TO MOVE DAU01580
C TO THE REFLECTION. DAU01590
C DAU01600
C DAU01610
SUBROUTINE ANGLES (IH, K, L, ORIENT, LAMBDA, OMEGA, DAU01620
$ FI, KHI, TWOT, POSIBL) DAU01630
INTEGER IH, K, L DAU01640
DOUBLE PRECISION FI, KHI, TWOT, LAMBDA, OMEGA, ORIENT(3,3) DAU01650
LOGICAL POSIBL DAU01660
C DAU01670
DOUBLE PRECISION PI, RH, RK, RL, COSOMG, X, Y, Z, D, DUM DAU01680
DOUBLE PRECISION T1, T2, T3, SINKHI, Q, R, COSFI, SINFI DAU01690
DATA PI /3.14159265368979/ DAU01700
C DAU01710
POSIBL = .TRUE. DAU01720
OMEGA = OMEGA/180.*PI DAU01730
RH = IH DAU01740
RK = K DAU01750
RL = L DAU01760
COSOMG = DCOS (OMEGA) DAU01770
X = ORIENT(1,1)*RH + ORIENT(1,2)*RK + ORIENT(1,3)*RL DAU01780
Y = ORIENT(2,1)*RH + ORIENT(2,2)*RK + ORIENT(2,3)*RL DAU01790
Z = ORIENT(3,1)*RH + ORIENT(3,2)*RK + ORIENT(3,3)*RL DAU01800
D = DSQRT (X*X + Y*Y + Z*Z) DAU01810
DUM = LAMBDA*D/2. DAU01820
IF (DUM .LT. .000001 .OR. DUM .GE. 1.0) GOTO 7 DAU01830
TWOT = DASIN(DUM)*2. DAU01840
T1 = X/D DAU01850
T2 = Y/D DAU01860
T3 = Z/D DAU01870
IF (DABS(T3) .LT. DABS(COSOMG)) GOTO 2 DAU01880
7 POSIBL = .FALSE. DAU01890
GOTO 998 DAU01900
2 SINKHI = 0.0 - T3/COSOMG DAU01910
KHI = DASIN(SINKHI) DAU01920
Q = DSIN(OMEGA) DAU01930
R = COSOMG * DCOS(KHI) DAU01940
COSFI = (Q*T1+R*T2)/(T1*T1+T2*T2) DAU01950
SINFI = (R*T1-Q*T2)/(T1*T1+T2*T2) DAU01960
IF (SINFI .GT. -.7) GOTO 4 DAU01970
FI = 0.0 - DACOS (COSFI) DAU01980
GOTO 999 DAU01990
4 IF (SINFI .LT. .7) GOTO 5 DAU02000
FI = DACOS (COSFI) DAU02010
GOTO 999 DAU02020
5 IF (COSFI .GT. 0) GOTO 6 DAU02030
FI = PI - DASIN (SINFI) DAU02040
GOTO 999 DAU02050
6 FI = DASIN(SINFI) DAU02060
C DAU02070
999 FI = FI*180./PI DAU02080
KHI = KHI*180./PI DAU02090
TWOT = TWOT*180./PI DAU02100
C DAU02110
998 OMEGA = OMEGA*180./PI DAU02120
RETURN DAU02130
END DAU02140
**********
gentsp.f
**********
external setpts
c
common /mstprm/ msglvl
common /points/ phi, chi, twoth, n
integer n, msglvl
double precision phi(20000), chi(20000), twoth(20000)
c
double precision orient(3,3), lambda
integer hlo, hhi, klo, khi, llo, lhi, msglvl
c
msglvl = 0
do 10 i=1,3
read(5,*) (orient(i,j), j=1,3)
10 continue
read(5,*) lambda
read(5,*) hlo, hhi, klo, khi, llo, lhi
c
call setpts (orient, lambda, hlo, hhi, klo, khi, llo, lhi)
stop
end
**********
a.data
**********
0.000611 -0.097614 0.058167
-0.000096 -0.082140 -0.069231
0.130702 0.000412 -0.000336
1.35
-11 11 -11 11 -16 16
**********
b.data
**********
0.071768 0.030788 0.090134
0.052640 0.108354 -0.048502
-0.154363 0.051269 0.025556
1.00
-11 11 -16 16 -19 19
**********
d.data
**********
0.110766 0.011892 0.011527
0.069513 0.006824 0.104504
0.001230 -0.090351 0.000203
1.35
-14 14 -16 16 -17 17
**********
e.data
**********
0.113037 -0.038699 -0.034727
-0.006078 -0.092717 0.085398
-0.074150 -0.093327 -0.102470
1.00
-15 15 -14 14 -14 14
**********
f.data
**********
0.056862 -0.108080 0.034004
0.030175 -0.004372 -0.084995
0.103571 0.004387 -0.002003
1.35
-14 14 -16 16 -17 17
**********
xray1.data
**********
0.000611 -0.097614 0.058167
-0.000096 -0.082140 -0.069231
0.130702 0.000412 -0.000336
1.70
-11 11 -11 11 -16 16
**********
xray2.data
**********
0.071768 0.030788 0.090134
0.052640 0.108354 -0.048502
-0.154363 0.051269 0.025556
1.70
-11 11 -16 16 -19 19
**********
xray3.data
**********
0.110766 0.011892 0.011527
0.069513 0.006824 0.104504
0.001230 -0.090351 0.000203
1.70
-14 14 -16 16 -17 17
**********
xray4.data
**********
0.113037 -0.038699 -0.034727
-0.006078 -0.092717 0.085398
-0.074150 -0.093327 -0.102470
1.70
-15 15 -14 14 -14 14
**********
xray5.data
**********
0.056862 -0.108080 0.034004
0.030175 -0.004372 -0.084995
0.103571 0.004387 -0.002003
1.70
-14 14 -16 16 -17 17
**********
xray6.data
**********
0.000611 -0.097614 0.058167
-0.000096 -0.082140 -0.069231
0.130702 0.000412 -0.000336
1.35
-11 11 -11 11 -16 16
**********
xray7.data
**********
0.071768 0.030788 0.090134
0.052640 0.108354 -0.048502
-0.154363 0.051269 0.025556
1.35
-11 11 -16 16 -19 19
**********
xray8.data
**********
0.110766 0.011892 0.011527
0.069513 0.006824 0.104504
0.001230 -0.090351 0.000203
1.35
-14 14 -16 16 -17 17
**********
xray9.data
**********
0.113037 -0.038699 -0.034727
-0.006078 -0.092717 0.085398
-0.074150 -0.093327 -0.102470
1.35
-15 15 -14 14 -14 14
**********
xray10.data
**********
0.056862 -0.108080 0.034004
0.030175 -0.004372 -0.084995
0.103571 0.004387 -0.002003
1.35
-14 14 -16 16 -17 17
**********
xray11.data
**********
0.071768 0.030788 0.090134
0.052640 0.108354 -0.048502
-0.154363 0.051269 0.025556
1.00
-11 11 -16 16 -19 19
**********
xray12.data
**********
0.113037 -0.038699 -0.034727
-0.006078 -0.092717 0.085398
-0.074150 -0.093327 -0.102470
1.00
-15 15 -14 14 -14 14