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C......................................................................
C SUB CONCAT_STRINGS
SUBROUTINE CONCAT_STRINGS(STRING1,STRING2,RESULT)
C concatenate "string1" and "string2" into "result"
CHARACTER*(*) STRING1,STRING2,RESULT
INTEGER IBEG,IEND,JBEG,JEND,ILEN
RESULT=' '
CALL STRPOS(STRING1,IBEG,IEND)
CALL STRPOS(STRING2,JBEG,JEND)
ILEN= (IEND-IBEG+1) + (JEND-JBEG+1)
IF (ILEN .GT. LEN(RESULT) ) THEN
ILEN=LEN(RESULT)
write(*,*)' WARNING: in concat_strings: length overflow'
write(*,*)' cut string at: ',ilen
ENDIF
RESULT(1:ILEN)=STRING1(IBEG:IEND)//STRING2(JBEG:JEND)
RETURN
END
C END CONCAT_STRINGS
C......................................................................
C......................................................................
C SUB CONCAT_INT_STRING
SUBROUTINE CONCAT_INT_STRING(INUMBER,STRING,RESULT)
C concatenate "inumber" and "string2" into "result"
C import/export
CHARACTER*(*) STRING,RESULT
INTEGER INUMBER
C internal
CHARACTER TEMP*64,CFORMAT*100
INTEGER IBEG,IEND,JBEG,JEND,ILEN,ILOG
C init
TEMP=' '
RESULT=' '
ILOG=1
C get size of number
C CAUTION can produce wrong results with very high opt-levels
c xnumber=float( inumber )
c if (xnumber .gt. 0.0) then
c ilog = nint( log10(xnumber) + 0.5 )
c else if (xnumber .lt. 0.0) then
c ilog = nint( log10( abs(xnumber) ) + 1.5 )
c endif
IF (INUMBER .GT. 0) THEN
IF (INUMBER .LT. 10) THEN
ILOG=1
ELSE IF (INUMBER .LT. 100) THEN
ILOG=2
ELSE IF (INUMBER .LT. 1000) THEN
ILOG=3
ELSE IF (INUMBER .LT. 10000) THEN
ILOG=4
ELSE IF (INUMBER .LT. 100000) THEN
ILOG=5
ELSE IF (INUMBER .LT. 1000000) THEN
ILOG=6
ELSE IF (INUMBER .LT. 10000000) THEN
ILOG=7
C too big for INT4 ?
c else if (inumber .lt. 100000000) then
c ilog=8
ELSE
write(*,*)' ERROR in CONCAT_INT_STRING: update plus'
CALL FLUSH_UNIT(6)
ENDIF
ELSE IF (INUMBER .LT. 0) THEN
IF (INUMBER .GT. -10) THEN
ILOG=2
ELSE IF (INUMBER .GT. -100) THEN
ILOG=3
ELSE IF (INUMBER .GT. -1000) THEN
ILOG=4
ELSE IF (INUMBER .GT. -10000) THEN
ILOG=5
ELSE IF (INUMBER .GT. -100000) THEN
ILOG=6
ELSE IF (INUMBER .GT. -1000000) THEN
ILOG=7
c else if (inumber .gt. -10000000) then
c ilog=8
c else if (inumber .gt. -100000000) then
c ilog=9
ELSE
write(*,*)' ERROR in CONCAT_INT_STRING: update minus'
CALL FLUSH_UNIT(6)
ENDIF
ENDIF
CALL CONCAT_STRING_INT('(I',ILOG,TEMP)
CALL CONCAT_STRINGS(TEMP,')',CFORMAT)
TEMP=' '
WRITE(TEMP(1:),CFORMAT)INUMBER
CALL STRPOS(TEMP,IBEG,IEND)
CALL STRPOS(STRING,JBEG,JEND)
IEND=IBEG+ILOG-1
ILEN= (IEND-IBEG+1) + (JEND-JBEG+1)
IF (ILEN .GT. LEN(RESULT) ) THEN
ILEN=LEN(RESULT)
write(*,*)' WARNING: in concat_int_string: length overflow'
write(*,*)' cut string at: ',ilen
ENDIF
RESULT(1:ILEN)=TEMP(IBEG:IEND)//STRING(JBEG:JEND)
RETURN
END
C END CONCAT_INT_STRING
C......................................................................
C......................................................................
C SUB CONCAT_STRING_INT
SUBROUTINE CONCAT_STRING_INT(STRING,INUMBER,RESULT)
C concatenate "inumber" and "string2" into "result"
C import/export
CHARACTER*(*) STRING,RESULT
INTEGER INUMBER
C internal
CHARACTER TEMP*64,CFORMAT*100
INTEGER IBEG,IEND,JBEG,JEND,ILEN,ILOG
C init
TEMP=' '
RESULT=' '
ILOG=1
C get size of number
c with some agressive optimizations, this can go wrong
c xnumber=float( inumber )
c if (xnumber .gt. 0.0) then
c ilog = nint( log10(xnumber) ) + 1
c else if (xnumber .lt. 0.0) then
c ilog = nint( log10( abs(xnumber) ) ) + 2
c endif
IF (INUMBER .GT. 0) THEN
IF (INUMBER .LT. 10) THEN
ILOG=1
ELSE IF (INUMBER .LT. 100) THEN
ILOG=2
ELSE IF (INUMBER .LT. 1000) THEN
ILOG=3
ELSE IF (INUMBER .LT. 10000) THEN
ILOG=4
ELSE IF (INUMBER .LT. 100000) THEN
ILOG=5
ELSE IF (INUMBER .LT. 1000000) THEN
ILOG=6
ELSE IF (INUMBER .LT. 10000000) THEN
ILOG=7
C too big for INT4 ?
c else if (inumber .lt. 100000000) then
c ilog=8
c else if (inumber .lt. 1000000000) then
c ilog=9
c else if (inumber .lt. 10000000000) then
c ilog=10
ELSE
write(*,*)' ERROR in CONCAT_STRING_INT: update plus'
CALL FLUSH_UNIT(6)
ENDIF
ELSE IF (INUMBER .LT. 0) THEN
IF (INUMBER .GT. -10) THEN
ILOG=2
ELSE IF (INUMBER .GT. -100) THEN
ILOG=3
ELSE IF (INUMBER .GT. -1000) THEN
ILOG=4
ELSE IF (INUMBER .GT. -10000) THEN
ILOG=5
ELSE IF (INUMBER .GT. -100000) THEN
ILOG=6
ELSE IF (INUMBER .GT. -1000000) THEN
ILOG=7
c else if (inumber .gt. -10000000) then
c ilog=8
c else if (inumber .gt. -100000000) then
c ilog=9
c else if (inumber .gt. -1000000000) then
c ilog=10
ELSE
write(*,*)' ERROR in CONCAT_STRING_INT: update minus'
CALL FLUSH_UNIT(6)
ENDIF
ENDIF
CALL MAKE_FORMAT_INT(ILOG,CFORMAT)
WRITE(TEMP(1:),CFORMAT)INUMBER
CALL STRPOS(TEMP,IBEG,IEND)
CALL STRPOS(STRING,JBEG,JEND)
IEND=IBEG+ILOG-1
ILEN= (IEND-IBEG+1) + (JEND-JBEG+1)
IF (ILEN .GT. LEN(RESULT) ) THEN
ILEN=LEN(RESULT)
write(*,*)' WARNING: in concat_int_string: length overflow'
write(*,*)' cut string at: ',ilen
ENDIF
RESULT(1:ILEN)=STRING(JBEG:JEND)//TEMP(IBEG:IEND)
RETURN
END
C END CONCAT_STRING_INT
C......................................................................
C......................................................................
C SUBR DEL_OLDFILE
SUBROUTINE DEL_OLDFILE(IUNIT,FILENAME)
CHARACTER*(*) FILENAME
INTEGER IUNIT
LOGICAL LEXIST,LOPEN
INTEGER IBEG,IEND
CHARACTER*100 TEMPNAME
TEMPNAME=' '
CALL STRPOS(FILENAME,IBEG,IEND)
TEMPNAME(1:)=FILENAME(IBEG:IEND)
INQUIRE(FILE=TEMPNAME,OPENED=LOPEN)
IF (LOPEN) THEN
CLOSE(IUNIT)
ENDIF
INQUIRE(FILE=TEMPNAME,EXIST=LEXIST)
IF (LEXIST) THEN
OPEN(IUNIT,FILE=TEMPNAME,STATUS='OLD')
CLOSE(IUNIT,STATUS='DELETE')
ENDIF
RETURN
END
C END DEL_OLDFILE
C......................................................................
C......................................................................
C SUB FLUSH_unit
SUBROUTINE FLUSH_UNIT(IUNIT)
INTEGER IUNIT
CALL FLUSH(IUNIT)
RETURN
END
C END FLUSH
C......................................................................
C......................................................................
C SUB GET_ARG_NUMBER
C returns number of arguments
C UNIX version
SUBROUTINE GET_ARG_NUMBER(INUMBER)
INTEGER INUMBER
INUMBER=0
INUMBER=IARGC()
RETURN
END
C END GET_ARG_NUMBER
C......................................................................
C......................................................................
C SUB GET_ARGUMENT
C returns the content of x-th argument
C UNIX version
SUBROUTINE GET_ARGUMENT(INUMBER,ARGUMENT)
CHARACTER*(*) ARGUMENT
INTEGER INUMBER
CALL GETARG(INUMBER,ARGUMENT)
RETURN
END
C END GET_ARGUMENT
C......................................................................
C......................................................................
C SUB GETSIMMETRIC
SUBROUTINE GETSIMMETRIC(NTRANS,TRANS,MAXSTRSTATES,MAXIOSTATES,
+ NSTRSTATES_1,NIOSTATES_1,NSTRSTATES_2,NIOSTATES_2,
+ CSTRSTATES,CIOSTATES,
+ IORANGE,KSIM,SIMFILE,SIMMETRIC)
IMPLICIT NONE
C import
INTEGER NTRANS
CHARACTER*(*) TRANS
INTEGER MAXSTRSTATES,MAXIOSTATES
INTEGER KSIM
CHARACTER*(*) SIMFILE
c export
INTEGER NSTRSTATES_1,NIOSTATES_1,NSTRSTATES_2,NIOSTATES_2
REAL IORANGE(MAXSTRSTATES,MAXIOSTATES)
CHARACTER*(*) CSTRSTATES,CIOSTATES
REAL SIMMETRIC(NTRANS,NTRANS,MAXSTRSTATES,MAXIOSTATES,
+ MAXSTRSTATES,MAXIOSTATES)
c internal
INTEGER I,J,K,L,I1,I2,J1,J2,ITRANS,IBEG,IEND
INTEGER NSTR,NIO,ISTR1,IO1,ISTR2,IO2
INTEGER MATRIXPOS
CHARACTER CSTR,CIO,LINE*250
CHARACTER*250 TESTSTRING
CHARACTER*30 CTRANS
LOGICAL LERROR
C======================================================================
C init
C======================================================================
MATRIXPOS=22
I= (NTRANS * NTRANS) * (MAXSTRSTATES * MAXSTRSTATES) *
+ (MAXIOSTATES * MAXIOSTATES)
CALL INIT_REAL_ARRAY(1,I,SIMMETRIC,0.0)
C accessibility cut to 200% = take all
I= MAXSTRSTATES * MAXIOSTATES
CALL INIT_REAL_ARRAY(1,I,IORANGE,200.0)
TESTSTRING=' '
LINE=' '
CSTRSTATES=' '
CIOSTATES=' '
ITRANS=0
NSTRSTATES_1=1
NIOSTATES_1=1
NSTRSTATES_2=1
NIOSTATES_2=1
NSTR=0
NIO=0
c-----------------------------------------------------------------------
TESTSTRING='AA STR I/O V L I M '//
+ 'F W Y G A P S T C '//
+ 'H R K Q E N D B Z'
write(*,'(a,a)')' GETSIMMATRIX open metric: ',simfile(1:50)
CALL OPEN_FILE(KSIM,SIMFILE,'READONLY,OLD',LERROR)
IF (LERROR) GOTO 99
C----------------------------------------------------------------------
DO WHILE (INDEX(LINE,TESTSTRING).EQ.0)
READ(KSIM,'(A)',END=99)LINE
IF (INDEX(LINE,'STRUCTURE-STATES_1:') .NE. 0) THEN
I=INDEX(LINE,':')+1
CALL STRPOS(LINE,IBEG,IEND)
CALL READ_INT_FROM_STRING(LINE(I:IEND),NSTRSTATES_1)
ELSEIF (INDEX(LINE,'STRUCTURE-STATES_2:') .NE. 0) THEN
I=INDEX(LINE,':')+1
CALL STRPOS(LINE,IBEG,IEND)
CALL READ_INT_FROM_STRING(LINE(I:IEND),NSTRSTATES_2)
ELSEIF (INDEX(LINE,'I/O-STATES_1:') .NE. 0) THEN
I=INDEX(LINE,':')+1
CALL STRPOS(LINE,IBEG,IEND)
CALL READ_INT_FROM_STRING(LINE(I:IEND),NIOSTATES_1)
ELSEIF (INDEX(LINE,'I/O-STATES_2:') .NE. 0) THEN
I=INDEX(LINE,':')+1
CALL STRPOS(LINE,IBEG,IEND)
CALL READ_INT_FROM_STRING(LINE(I:IEND),NIOSTATES_2)
ELSEIF (INDEX(LINE,'DSSP-STRUCTURE') .NE. 0) THEN
DO I=1,NSTRSTATES_1
DO J=1,NIOSTATES_1
READ(KSIM,'(A)')LINE
READ(LINE,'(4X,A1,13X,A1)')CSTR,CIO
K=INDEX(CSTRSTATES,CSTR)
IF (K.EQ.0) THEN
NSTR=NSTR+1
K=NSTR
IF (NSTR .GT. MAXSTRSTATES) THEN
write(*,*)'*** ERROR: struct-states overflow'
STOP
ENDIF
CALL STRPOS(CSTRSTATES,IBEG,IEND)
IF (IEND+1 .GT. LEN(CSTRSTATES)) THEN
write(*,*)
+ '*** ERROR: CSTRSTATES string too short'
STOP
ENDIF
WRITE(CSTRSTATES(IEND+1:IEND+1),'(A1)')CSTR
ENDIF
L=INDEX(CIOSTATES,CIO)
IF (L.EQ.0) THEN
NIO=NIO+1
L=NIO
IF (NIO .GT. MAXIOSTATES) THEN
write(*,*)'*** ERROR: I/O-states overflow'
STOP
ENDIF
CALL STRPOS(CIOSTATES,IBEG,IEND)
IF (IEND+1 .GT. LEN(CSTRSTATES)) THEN
write(*,*)
+ '*** ERROR: CIOSTATES string too short'
STOP
ENDIF
WRITE(CIOSTATES(IEND+1:IEND+1),'(A1)')CIO
ENDIF
READ(LINE,'(26X,F3.0)')IORANGE(K,L)
ENDDO
ENDDO
ENDIF
ENDDO
C----------------------------------------------------------------------
write(*,*)' STRUCTURE-STATES_1: ',cstrstates,nstrstates_1
write(*,*)' I/O-STATES_1 : ',ciostates,niostates_1
write(*,*)' STRUCTURE-STATES_2: ',cstrstates,nstrstates_2
write(*,*)' I/O-STATES_2 : ',ciostates,niostates_2
IF (NSTRSTATES_1 .EQ. 1)NSTR=1
IF (NIOSTATES_1 .EQ. 1)NIO=1
IF (NSTR .NE. NSTRSTATES_1 .OR. NIO .NE. NIOSTATES_1 ) THEN
write(*,*)'*** ERROR: number of structure-states .ne. NSTR'
write(*,*)' OR number of I/O-states .ne. NIO'
STOP
ENDIF
C----------------------------------------------------------------------
DO WHILE (.TRUE.)
ITRANS=ITRANS+1
DO ISTR1=1,NSTRSTATES_1
DO IO1=1,NIOSTATES_1
DO ISTR2=1,NSTRSTATES_2
DO IO2=1,NIOSTATES_2
READ(KSIM,'(A)',END=11)LINE
I1=INDEX(CSTRSTATES,LINE(5:5))
J1=INDEX(CIOSTATES,LINE(8:8))
I2=INDEX(CSTRSTATES,LINE(6:6))
J2=INDEX(CIOSTATES,LINE(9:9))
IF (I1.EQ.0.OR.I2.EQ.0.OR.J1.EQ.0.OR.J2.EQ.0) THEN
IF (I1.EQ.0)I1=1
IF (J1.EQ.0)J1=1
IF (I2.EQ.0)I2=1
IF (J2.EQ.0)J2=1
ENDIF
READ(LINE,'(1X,A1,7X,22(1X,F5.2))')
+ CTRANS(ITRANS:ITRANS),
+ (SIMMETRIC(ITRANS,K,I1,J1,I2,J2),
+ K=1,MATRIXPOS)
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
11 CLOSE(KSIM)
ITRANS=ITRANS-1
C=======================================================================
C reset value for chain breaks etc...
C add 'X'
ITRANS=ITRANS+1
CTRANS(ITRANS:ITRANS)='X'
I=INDEX(TRANS,'X')
DO J=1,NTRANS
DO ISTR1=1,NSTRSTATES_1
DO IO1=1,NIOSTATES_1
DO ISTR2=1,NSTRSTATES_2
DO IO2=1,NIOSTATES_2
SIMMETRIC(I,J,ISTR1,IO1,ISTR2,IO2)=0.0
SIMMETRIC(J,I,ISTR1,IO1,ISTR2,IO2)=0.0
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
c add '!'
ITRANS=ITRANS+1
CTRANS(ITRANS:ITRANS)='!'
I=INDEX(TRANS,'!')
DO J=1,NTRANS
DO ISTR1=1,NSTRSTATES_1
DO IO1=1,NIOSTATES_1
DO ISTR2=1,NSTRSTATES_2
DO IO2=1,NIOSTATES_2
SIMMETRIC(I,J,ISTR1,IO1,ISTR2,IO2)=0.0
SIMMETRIC(J,I,ISTR1,IO1,ISTR2,IO2)=0.0
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
c add '-'
ITRANS=ITRANS+1
CTRANS(ITRANS:ITRANS)='-'
I=INDEX(TRANS,'-')
DO J=1,NTRANS
DO ISTR1=1,NSTRSTATES_1
DO IO1=1,NIOSTATES_1
DO ISTR2=1,NSTRSTATES_2
DO IO2=1,NIOSTATES_2
SIMMETRIC(I,J,ISTR1,IO1,ISTR2,IO2)=0.0
SIMMETRIC(J,I,ISTR1,IO1,ISTR2,IO2)=0.0
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
c add '.'
ITRANS=ITRANS+1
CTRANS(ITRANS:ITRANS)='.'
I=INDEX(TRANS,'.')
DO J=1,NTRANS
DO ISTR1=1,NSTRSTATES_1
DO IO1=1,NIOSTATES_1
DO ISTR2=1,NSTRSTATES_2
DO IO2=1,NIOSTATES_2
SIMMETRIC(I,J,ISTR1,IO1,ISTR2,IO2)=0.0
SIMMETRIC(J,I,ISTR1,IO1,ISTR2,IO2)=0.0
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
C----------------------------------------------------------------------
C check input order of amino acids
C=======================================================================
IF (TRANS(1:NTRANS) .NE. CTRANS(1:ITRANS)) THEN
write(*,*)' *** ERROR: CTRANS from metric-file and TRANS'//
+ ' are not the same'
write(*,*)'GETSIMMATRIX: ',ctrans,itrans
write(*,*)'GETSIMMATRIX: ',trans,ntrans
STOP
ENDIF
C=======================================================================
C debug
C=======================================================================
c do istr1=1,nstrstates_1
c do io1=1,niostates_1
c do istr2=1,nstrstates_2
c do io2=1,niostates_2
c write(*,*)(simmetric(1,j,istr1,io1,istr2,io2),j=1,26)
c enddo
c enddo
c enddo
c enddo
C=======================================================================
RETURN
C=======================================================================
C unknown metric or read error
C=======================================================================
99 CLOSE(KSIM)
write(*,'(a)')
+ '** ERROR reading metric in GETSIMMATRIX **'
STOP
END
***** end of GETSIMMETRIC
C END GETSIMMETRIC
C......................................................................
C......................................................................
C SUB INIT_REAL_ARRAY
SUBROUTINE INIT_REAL_ARRAY(IBEG,IEND,ARRAY,VALUE)
IMPLICIT NONE
INTEGER I,IBEG,IEND
REAL ARRAY
DIMENSION ARRAY(IBEG:IEND)
REAL VALUE
DO I=IBEG,IEND
ARRAY(I)=VALUE
ENDDO
RETURN
END
***** end of INIT_REAL_ARRAY
C END INIT_REAL_ARRAY
C......................................................................
C......................................................................
C SUB LOWTOUP
SUBROUTINE LOWTOUP(STRING,LENGTH)
C LOWTOUP.......CONVERTS STRING......CHRIS SANDER JULY 1983
C changed by RS (speed up)
CHARACTER*(*) STRING
INTEGER LENGTH
CX CHARACTER UPPER*26, LOWER*26, STRING*(*)
CX DATA UPPER/'ABCDEFGHIJKLMNOPQRSTUVWXYZ'/
CX DATA LOWER/'abcdefghijklmnopqrstuvwxyz'/
C
DO I=1,LENGTH
IF (STRING(I:I) .GE. 'a' .AND. STRING(I:I) .LE. 'z') THEN
STRING(I:I)=CHAR( ICHAR(STRING(I:I))-32 )
CX K=INDEX(LOWER,STRING(I:I))
CX IF (K.NE.0) STRING(I:I)=UPPER(K:K)
ENDIF
ENDDO
RETURN
END
C END LOWTOUP
C......................................................................
C......................................................................
C SUB MAKE_FORMAT_INT
SUBROUTINE MAKE_FORMAT_INT(ILEN,CFORMAT)
INTEGER ILEN
CHARACTER*(*) CFORMAT
CHARACTER*20 CTEMP,CINT
CFORMAT=' '
CINT=' '
WRITE(CINT,'(I20)')ILEN
CALL CONCAT_STRINGS('(I',CINT,CTEMP)
CALL CONCAT_STRINGS(CTEMP,')',CFORMAT)
RETURN
END
C END MAKE_FORMAT_INT
C......................................................................
C......................................................................
C SUB READ_INT_FROM_STRING
SUBROUTINE READ_INT_FROM_STRING(CSTRING,INUMBER)
C import
CHARACTER*(*) CSTRING
C export
INTEGER INUMBER
C internal
CHARACTER*100 CFORMAT,CTEMP
CHARACTER*12 CNUMBER
CNUMBER='-=0123456789'
CFORMAT=' '
INUMBER=0
CALL STRPOS(CSTRING,ISTART,ISTOP)
ITOTAL=ISTOP-ISTART+1
DO I=ISTART,ISTOP
J=INDEX(CNUMBER,CSTRING(I:I))
IF ( J .LE. 0) THEN
ITOTAL=I-ISTART
WRITE(*,*)' *** NOT AN INTEGER:',CSTRING(ISTART:ISTOP)
ENDIF
ENDDO
CALL CONCAT_STRING_INT('(I',ITOTAL,CTEMP)
CALL CONCAT_STRINGS(CTEMP,')',CFORMAT)
READ(CSTRING(ISTART:ISTOP),CFORMAT)INUMBER
RETURN
END
***** end of READ_INT_FROM_STRING
C END READ_INT_FROM_STRING
C......................................................................
C......................................................................
C SUB STRPOS
SUBROUTINE STRPOS(SOURCE,ISTART,ISTOP)
C StrPos(Source,IStart,IStop): Finds the positions of the first and
C last non-blank/non-TAB in Source. IStart=IStop=0 for empty Source
CHARACTER*(*) SOURCE
INTEGER ISTART,ISTOP
ISTART=0
ISTOP=0
DO J=1,LEN(SOURCE)
IF (SOURCE(J:J).NE.' ') THEN
ISTART=J
GOTO 20
ENDIF
ENDDO
RETURN
20 DO J=LEN(SOURCE),1,-1
IF (SOURCE(J:J).NE.' ') THEN
ISTOP=J
RETURN
ENDIF
ENDDO
ISTART=0
ISTOP=0
RETURN
END
***** end of STRPOS
C END STRPOS
C......................................................................
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