c For reading RAVE averaging files: c There are about 4 different kinds of lines: c Corr. coeff. for operator 2 = 0.86952 c R-factor for operator 2 w.r.t. operator 1 = 0.54242 c Shape similarity : ( 0.917) c Overall Totals: 60056 0.268 0.316 3125.235 3042.129 1297.157 0.027 1297.157 0.875 character*132 line character*40 flname,outname,imagefile,rflfile character*2 number character*10 base real*4 crysx,crysy,crysz,cella,cellb,cellc,beamx,beamy,oscstrt real*4 ccop2(50,16),rop2(50,16),ss(50,24),rf(50,10),ccf(50,10) WRITE(6,*)'PROGRAM TO EXTRACT STATISTICS FROM AVERAGING OUTPUT' WRITE(6,*)' AND WRITE THEM INTO FILES FOR PLOTTING. 970319' WRITE(6,*)'EXTRACTED PARAM WRITTEN TO .DAT FILE FOR EACH IMAGE' WRITE(6,*)' COMBine.COM COPIES THESE WITH TEMPLATE.DAT TO BCXX.DAT.' WRITE(6,*)'EXTRACTED PARAM ALSO WRITTEN TO SUMMARY TABLE NAMED BC.PRM' WRITE(6,*) write(6,*)' Enter name of msum output file:' read(5,11) flname 11 format(a40) write(6,*)' Enter number of crystals averaged:' read(5,*) ncell open(unit=2,file=flname,status='old',recl=132) ii=1 28 mccop2=jccop2 mrop2=jrop2 mss=jss mrf=jrf jccop2=0 jrop2=0 jss=0 jrf=0 c /usr12/scratch/berry/mave/msum.rsl 30 read(2,31,end=200) line 31 format(1x,a132) c write(6,*) line c unix output has one (carriage control?) space in front of line. c Raw data file (Standard I/O) /temp/berry/chn15_040.image c12345678901234567890123456789012345678901234567890123456789012345678901234567890 c 1 2 3 4 5 6 7 8 32 if (line(1:31).EQ.'Corr. coeff. for operator 2 =') goto 40 if (line(1:32).EQ.'R-factor for operator 2 w.r.t.') goto 60 if (line(1:20).EQ.'Shape similarity : (') goto 80 if (line(1:15).EQ.'Overall Totals:') goto 100 c 12345678901234567890123456789012345678901234567890 goto 30 40 jccop2=jccop2+1 c write(6,*)40 decode(80,43,line) ccop2(ii,jccop2) 43 format(31x,f9.5) cCorr. coeff. for operator 2 = 0.71458 c123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 c write(6,*) ccop2(ii,jccop2) goto 30 60 jrop2=jrop2+1 c write(6,*)60 decode(80,63,line) rop2(ii,jrop2) 63 format(45x,f9.5) cR-factor for operator 2 w.r.t. operator 1 = 0.80627 c123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 c write(6,*) rop2(ii,jrop2) goto 30 80 jss=jss+1 c write(6,*)80 decode(80,83,line) ss(ii,jss) 83 format(20x,f8.3) cShape similarity : ( 0.820) c123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 c write(6,*) ss(ii,jss) goto 30 100 jrf=jrf+1 c wri(6,*)100 decode(132,103,line) rf(ii,jrf),ccf(ii,jrf) c cc for op 2 103 format(45x,f9.3,61x,f9.3) 1 2 3 4 5 6 xxxxxxxxx 7 c123456789012345678901234567890123456789012345xxxxxxxxx 1234567890123456789012345678901234567890123456789012345678901xxxxxxxxx c Overall Totals: 54347 0.371 0.415 3032.310 2745.811 1586.990 0.094 1586.990 0.760 c123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 c write(6,*) rf(ii,jrf),ccf(ii,jrf) read(2,31,end=200) line if (jrf.ne.ncell) goto 30 115 ii=ii+1 goto 28 200 close (unit=2) open (unit=3,file='mavesum.rsl',status='new') 202 Format(' ',30f8.4) write(3,*)'Corr. Coeff. for operator 2:' do 205 i=1,ii 205 write(3,202), (ccop2(i,j),j=1,mccop2) write(3,*)'R. factor for operator 2:' do 207 i=1,ii 207 write(3,202), (rop2(i,j),j=1,mrop2) write(3,*)'shape simil:' do 209 i=1,ii 209 write(3,202), (ss(i,j),j=1,mss) write(3,*)'R factor for Fs:' do 211 i=1,ii 211 write(3,202), (rf(i,j),j=1,mrf) write(3,*)'Corr. Coeff. for Fs:' do 213 i=1,ii 213 write(3,202), (ccf(i,j),j=1,mrf) end