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