mirror of
https://github.com/retro-software/B5500-software.git
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2c72f7fd1d
1. Commit library tape images, directories, and extracted text files. 2. Commit additional utilities under Unisys-Emode-Tools.
257 lines
19 KiB
Plaintext
257 lines
19 KiB
Plaintext
LABEL 0000000000XXXXXX0010000001
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$ CARD LIST
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ESTIMATED STANDARD DEVIATIONS AND MOST PROBABLE ERRORS ESDV0000
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OF BOND DISTANCES AND ANGLES, ESDV0001
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FOR A MAXIMUM OF 100 ATOMS PER EVALUATED SET. ESDV0002
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ESDV0003
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BOOLEAN EXPRESSIONS FOR PROGRAM CONTROL OPTIONS : ESDV0004
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ESDV0005
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BOOL0 = TRUE : SELECTED BONDS ARE LISTED. ESDV0006
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BOOL1 = TRUE : ANGLES ARE NOT COMPUTED. ESDV0007
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ESDV0008
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BY EDGAR L. EICHHORN, AND STEPHEN MATZNER. ESDV0009
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ESDV0010
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(PROFESSIONAL SERVICES, BURROUGHS CORPORATION). ESDV0011
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ESDV0012
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CARD SEQUENCE CODE STARTS WITH ESDV-0000. ESDV0013
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FIELD TESTING COMPLETED 02 - 12 - 1964 ; ESDV0014
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ESDV0015
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ESDV0016
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BEGIN ESDV0017
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INTEGER I, J, K, R, Q, CYCLE ; ESDV0018
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ESDV0019
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REAL A, B, C, COSA, COSB, COSC, SUMH, SUMK, SUML, PSI, ESDV0020
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SIGMAPSI, DISTMAXH, DISTMINH, ONEMAXS, ONEMINS, TWOMAXS, ESDV0021
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TWOMINS, PSIMAX, PSIMIN, HYPOT, LEG1, LEG2, SIGHYP, ESDV0022
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SIGLEG1, SIGLEG2, RAD, ARGMAX, ARGMIN ; ESDV0023
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ESDV0024
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ARRAY X, Y, Z, XXDC, YYDC, ZZDC, SIGMAX, SIGMAY, SIGMAZ[0:100], ESDV0025
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DELTAX, DELTAY, DELTAZ, DIST, SIGDIST, SIGX, SIGY, ESDV0026
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SIGZ[0:100,0:100] ; ESDV0027
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ESDV0028
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BOOLEAN BOOL0, BOOL1 ; ESDV0029
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ESDV0030
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LABEL ONSET, SETI, A2, A3, B3, A4, DISTSELECT, ESDV0031
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A5, PSISELECT, ALEPH, BETA, GAMMA, DELTA, ETA, FINISH ; ESDV0032
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ESDV0033
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LIST CELL(A,B,C,COSA,COSB,COSC), ESDV0034
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ATOMSS(X[I],SIGMAX[I],Y[I],SIGMAY[I],Z[I],SIGMAZ[I]), ESDV0035
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DATADIST(I,J), ESDV0036
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DATAPSI(I,J,K), ESDV0037
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OUTX(I,X[I],SIGMAX[I],Y[I],SIGMAY[I],Z[I],SIGMAZ[I]), ESDV0038
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OUTDIST(I,J,DIST[I,J],SIGDIST[I,J]), ESDV0039
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PSILIST(I,J,K,PSI,SIGMAPSI) ; ESDV0040
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ESDV0041
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FORMAT IN FMIN1(X6,6F9.5), ESDV0042
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FMIN2(2L5), ESDV0043
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FMIN3(I2), ESDV0044
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FMIN4(2I2), ESDV0045
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FMIN5(3I2) ; ESDV0046
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ESDV0047
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FORMAT OUT STRUCTURE(X20,"4-HYDROXYPYRIDINE-N-OXIDE AFTER CYCLE NO.",ESDV0048
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I2,///), ESDV0049
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FORMX(I2,3(X7,2F9.5)), ESDV0050
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COORDINATES(X1,"I",X12,"X",X5,"SIGMA-X",X12,"Y",X5, ESDV0051
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"SIGMA-Y",X12,"Z",X5,"SIGMA-Z",///), ESDV0052
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DISTANCES(//,X1,"I",X4,"J",X9,"DISTANCE",X5,"ERROR",//), ESDV0053
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ANGLES(//,X1,"I",X4,"J",X4,"K",X10,"ANGLE",X3,"ERROR",//),ESDV0054
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ERROR1("PSI VALUES INCORRECT"), ESDV0055
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FORMDIST(2(I2,X3),X4,2F10.5), ESDV0056
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FORMPSI(3(I2,X3),X4,2F8.2) ; ESDV0057
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ESDV0058
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FILE IN FIN(1,10) ; ESDV0059
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ESDV0060
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FILE OUT FOU 1 (1,15) ; ESDV0061
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ESDV0062
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PROCEDURE STANDARD ; ESDV0063
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BEGIN ESDV0064
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DISTMAXH ~ SIGHYP | (0.25) + HYPOT ; ESDV0065
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DISTMINH ~ - SIGHYP | (0.25) + HYPOT ; ESDV0066
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ONEMAXS ~ - SIGLEG1 | (0.25) + LEG1 ; ESDV0067
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ONEMINS ~ + SIGLEG1 | (0.25) + LEG1 ; ESDV0068
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TWOMAXS ~ - SIGLEG2 | (0.25) + LEG2 ; ESDV0069
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TWOMINS ~ + SIGLEG2 | (0.25) + LEG2 ; ESDV0070
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ARGMAX ~ (ONEMAXS | ONEMAXS + TWOMAXS | TWOMAXS - ESDV0071
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DISTMAXH | DISTMAXH)/((2.0) | ONEMAXS |TWOMAXS);ESDV0072
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ARGMIN ~ (ONEMINS | ONEMINS + TWOMINS | TWOMINS - ESDV0073
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DISTMINH | DISTMINH)/((2.0) | ONEMINS |TWOMINS);ESDV0074
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END STANDARD ; ESDV0075
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ESDV0076
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REAL PROCEDURE ARCCOS(X1) ; ESDV0077
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ESDV0078
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VALUE X1 ; ESDV0079
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ESDV0080
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REAL X1 ; ESDV0081
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ESDV0082
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BEGIN ESDV0083
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REAL PIC,MC,X,T,Z,PI2 ; ESDV0084
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ESDV0085
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LABEL L1 ; ESDV0086
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ESDV0087
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IF ABS(X1) < 1@-6 THEN ESDV0088
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BEGIN ESDV0089
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ARCCOS ~-X1 + 1.57079632679 ; ESDV0090
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GO TO L1 ESDV0091
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END ; ESDV0092
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PIC ~ 0 ; ESDV0093
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MC ~ 1 ; ESDV0094
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Z ~ SIGN(X1) ; ESDV0095
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X ~ ABS(X1) ; ESDV0096
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IF X > 0.92387953231 THEN ESDV0097
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BEGIN ESDV0098
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X ~ SQRT((1-X)/2) ; ESDV0099
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PIC ~ 1.57079632679 ; ESDV0100
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MC ~ -2 ESDV0101
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END ESDV0102
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ELSE ESDV0103
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BEGIN ESDV0104
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IF X > 0.70710678119 THEN ESDV0105
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BEGIN ESDV0106
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X ~2|(X*2) - 1 ; ESDV0107
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PIC ~ 0.785398163397 ; ESDV0108
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MC ~ 0.5 ESDV0109
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END ESDV0110
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END ; ESDV0111
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T ~ X*2 ; ESDV0112
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ARCCOS ~-((0.364541120348 - 4.22649415434/ ESDV0113
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(T - 8.66648256098 - 6.1228848016/ ESDV0114
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(T - 3.2316720226 - 0.312873861283/ ESDV0115
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(T - 1.63902626905 - 0.0268477822258/ ESDV0116
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(T - 1.16535753774))))) | MC | X + PIC) | Z ESDV0117
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+ 1.57079632679 ; ESDV0118
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ESDV0119
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L1: END ; ESDV0120
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ESDV0121
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ESDV0122
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ONSET: READ(FIN,FMIN1,CELL) ; ESDV0123
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READ(FIN,FMIN2,BOOL0,BOOL1) ; ESDV0124
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READ(FIN,FMIN3,CYCLE) ; ESDV0125
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SUMH ~ SUMK ~ SUML ~ 0 ; RAD ~ 57.2957795056 ; ESDV0126
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ESDV0127
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SETI: I ~ 1 ; ESDV0128
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ESDV0129
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A2: READ(FIN,FMIN1,ATOMSS) ; ESDV0130
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IF ABS(X[I]) = 999.9 THEN GO TO A3 ; ESDV0131
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I ~ I + 1 ; GO TO A2 ; ESDV0132
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ESDV0133
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A3: R ~ I ; ESDV0134
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WRITE(FOU,STRUCTURE,CYCLE) ; ESDV0135
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WRITE(FOU,COORDINATES) ; ESDV0136
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ESDV0137
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COMMENT INPUT PARAMETERS ARE CHECKED BY LISTING THEM FIRST ; ESDV0138
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ESDV0139
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B3: FOR I ~ 1 STEP 1 UNTIL R DO ESDV0140
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BEGIN ESDV0141
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WRITE(FOU,FORMX,OUTX) ; ESDV0142
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END ; ESDV0143
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WRITE(FOU,DISTANCES) ; ESDV0144
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ESDV0145
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COMMENT ALL DISTANCES [I,J] ARE COMPUTED FOR THE STRUCTURE, ESDV0146
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FOR THE N|(N-1)/2 PERMISSIBLE PERMUTATIONS ; ESDV0147
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ESDV0148
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A4: FOR I ~ 1 STEP 1 UNTIL (R - 2) DO ESDV0149
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BEGIN ESDV0150
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Q ~ I + 1 ; ESDV0151
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FOR J ~ Q STEP 1 UNTIL (R - 1) DO ESDV0152
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BEGIN ESDV0153
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DELTAX[I,J] ~ X[I] - X[J] ; ESDV0154
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DELTAY[I,J] ~ Y[I] - Y[J] ; ESDV0155
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DELTAZ[I,J] ~ Z[I] - Z[J] ; ESDV0156
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DIST[I,J] ~ SQRT((DELTAX[I,J] | A)*2 + (DELTAY[I,J] | ESDV0157
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B)*2 + (DELTAZ[I,J] | C)*2 +DELTAX[I,J] | ESDV0158
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DELTAY[I,J] | A | B | (2.0) | COSC + ESDV0159
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DELTAX[I,J] | DELTAZ[I,J] | A | C | (2.0) | ESDV0160
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COSB + DELTAY[I,J] | DELTAZ[I,J] | B | C | ESDV0161
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(2.0) | COSA) ; ESDV0162
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SIGX[I,J] ~ A | SQRT(SIGMAX[I]*2 + SIGMAX[J]*2) ; ESDV0163
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SIGY[I,J] ~ A | SQRT(SIGMAY[I]*2 + SIGMAY[J]*2) ; ESDV0164
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SIGZ[I,J] ~ A | SQRT(SIGMAZ[I]*2 + SIGMAZ[J]*2) ; ESDV0165
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SIGDIST[I,J] ~ (0.4549) | SQRT(SIGX[I,J] | SIGX[I,J] + ESDV0166
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SIGY[I,J] | SIGY[I,J] + ESDV0167
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SIGZ[I,J] | SIGZ[I,J] + ESDV0168
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SIGX[I,J] | SIGY[I,J] | (2.0) | COSC + ESDV0169
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SIGX[I,J] | SIGZ[I,J] | (2.0) | COSB + ESDV0170
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SIGY[I,J] | SIGZ[I,J] | (2.0) | COSA) ; ESDV0171
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IF NOT BOOL0 THEN WRITE(FOU,FORMDIST,OUTDIST) ; ESDV0172
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END ESDV0173
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END ; ESDV0174
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ESDV0175
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IF NOT BOOL0 THEN GO TO A5 ; ESDV0176
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ESDV0177
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COMMENT BY BOOL0 OPTION ONLY THOSE DISTANCES ARE SELECTED FOR ESDV0178
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WHICH THE INDICES [I,J] ARE SPECIFIED BY INPUT ; ESDV0179
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ESDV0180
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DISTSELECT: READ(FIN,FMIN4,DATADIST) ; ESDV0181
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IF I = 99 THEN GO TO A5 ; ESDV0182
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WRITE(FOU,FORMDIST,OUTDIST) ; ESDV0183
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GO TO DISTSELECT ; ESDV0184
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ESDV0185
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A5: IF BOOL1 THEN GO TO FINISH ; ESDV0186
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WRITE(FOU,ANGLES) ; ESDV0187
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ESDV0188
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COMMENT THE ANGLES [I,J,K] ARE COMPUTED FROM ESDV0189
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SPECIFIED INDICES, THE LARGEST ANGLE OF THE ESDV0190
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TRIANGLE BEING SELECTED BY CONVENTION ; ESDV0191
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ESDV0192
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PSISELECT: READ(FIN,FMIN5,DATAPSI) ; ESDV0193
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IF I = 99 THEN GO TO FINISH ; ESDV0194
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IF DIST[I,J] } DIST[I,K] THEN GO TO ALEPH ; ESDV0195
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IF DIST[I,J] } DIST[J,K] OR ESDV0196
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DIST[I,K] } DIST[J,K] THEN GO TO BETA ; ESDV0197
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GO TO GAMMA ; ESDV0198
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ESDV0199
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ALEPH: IF DIST[I,J] } DIST[J,K] THEN GO TO DELTA ; ESDV0200
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GO TO GAMMA ; ESDV0201
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ESDV0202
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BETA: HYPOT ~ DIST[I,K] ; SIGHYP ~ SIGDIST[I,K] ; ESDV0203
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LEG1 ~ DIST[J,K] ; SIGLEG1 ~ SIGDIST[J,K] ; ESDV0204
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LEG2 ~ DIST[I,J] ; SIGLEG2 ~ SIGDIST[I,J] ; ESDV0205
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ESDV0206
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STANDARD ; GO TO ETA ; ESDV0207
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ESDV0208
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GAMMA: HYPOT ~ DIST[J,K] ; SIGHYP ~ SIGDIST[I,K] ; ESDV0209
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LEG1 ~ DIST[I,K] ; SIGLEG1 ~ SIGDIST[J,K] ; ESDV0210
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LEG2 ~ DIST[I,J] ; SIGLEG2 ~ SIGDIST[I,J] ; ESDV0211
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ESDV0212
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STANDARD ; GO TO ETA ; ESDV0213
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ESDV0214
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DELTA: HYPOT ~ DIST[I,J] ; SIGHYP ~ SIGDIST[I,K] ; ESDV0215
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LEG1 ~ DIST[J,K] ; SIGLEG1 ~ SIGDIST[J,K] ; ESDV0216
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LEG2 ~ DIST[I,K] ; SIGLEG2 ~ SIGDIST[I,J] ; ESDV0217
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ESDV0218
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STANDARD ; ESDV0219
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ESDV0220
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ETA: PSIMAX ~ RAD | ARCCOS(ARGMAX) ; ESDV0221
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PSIMIN ~ RAD | ARCCOS(ARGMIN) ; ESDV0222
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ESDV0223
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PSI ~ (0.5) | (PSIMAX + PSIMIN) ; ESDV0224
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SIGMAPSI ~ (0.5) | (PSIMAX - PSIMIN) ; ESDV0225
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WRITE(FOU,FORMPSI,PSILIST) ; ESDV0226
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GO TO PSISELECT ; ESDV0227
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ESDV0228
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FINISH: END. ESDV0229
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LABEL 000000000FIN 0010000001
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3.900 6.512 13.215 -0.46468 -0.51786 0.07359
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FALSEFALSE
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28
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.07569 .01285 .68016 .00879 .37631 .00447
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.09407 .01575 .44268 .00928 .34302 .00520
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-.02166 .02004 .26518 .01239 .20517 .00685
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.00568 .01460 .59605 .00942 .17178 .00484
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-.01106 .01720 .73511 .00920 .27802 .00627
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-.01767 .01324 .36355 .00854 .13425 .00491
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-.11704 .01234 .20296 .00784 -.00150 .00470
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.05457 .01322 .81811 .00798 .48351 .00470
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999.9 0.0 0.0 0.0 0.0 0.0
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1 2 3
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1 2 5
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1 2 8
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1 4 5
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1 5 8
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2 3 6
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3 4 6
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3 6 7
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4 6 7
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4 5 6
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99 0 0
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