| 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: nursvr, nursat
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 | integer*4 function nursvr(ivr)
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| 12 |
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| 13 | ! ...........................................................
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| 14 | ! PURPOSE: defines index of residue for given variable 'ivr'
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| 15 | !
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| 16 | ! CALLS: none
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| 17 | !
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| 18 | ! ...........................................................
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| 19 | include 'INCL.H'
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| 20 |
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| 21 | integer i, ifirs, ivr, j
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| 22 |
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| 23 | do i=ntlml,1,-1
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| 24 | ifirs=irsml1(i)
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| 25 | if (ivr.ge.ivrrs1(ifirs).and.nvrml(i).gt.0) then
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| 26 | do j=irsml2(i),ifirs,-1
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| 27 | if (ivr.ge.ivrrs1(j).and.nvrrs(j).gt.0) then
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| 28 | nursvr=j
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| 29 | return
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| 30 | endif
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| 31 | enddo
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| 32 | endif
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| 33 | enddo
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| 34 |
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| 35 | write (logString, '(a,i5)') ' nursvr > Cannot find variable # '
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| 36 | & ,ivr
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| 37 | stop
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| 38 |
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| 39 | end
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| 40 |
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| 41 | ! **********************************
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| 42 | integer*4 function nursat(iat)
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| 43 |
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| 44 | ! .......................................................
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| 45 | ! PURPOSE: defines index of residue for given atom 'iat'
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| 46 | ! .......................................................
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| 47 |
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| 48 | include 'INCL.H'
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| 49 |
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| 50 | integer i, ifirs, ilars, iat, j
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| 51 |
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| 52 | do i=1,ntlml
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| 53 |
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| 54 | ifirs=irsml1(i)
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| 55 | ilars=irsml2(i)
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| 56 |
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| 57 | if (iat.ge.iatrs1(ifirs).and.iat.le.iatrs2(ilars)) then
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| 58 |
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| 59 | do j=ifirs,ilars
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| 60 |
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| 61 | if (iat.ge.iatrs1(j).and.iat.le.iatrs2(j)) then
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| 62 |
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| 63 | nursat=j
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| 64 |
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| 65 | return
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| 66 | endif
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| 67 |
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| 68 | enddo
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| 69 |
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| 70 | endif
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| 71 | enddo
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| 72 |
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| 73 | write (logString, '(a,i5)') ' nursat > Cannot find atom # ',iat
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| 74 | stop
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| 75 |
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| 76 | end
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