| [bd2278d] | 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: setvar
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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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| [e40e335] | 11 |
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| 12 |
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| 13 | subroutine setvar(nml,vlvrx)
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| 14 |
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| [bd2278d] | 15 | ! ..............................................................
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| 16 | ! PURPOSE: Reset variables in molecule 'nml' to new values given
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| 17 | ! in 'vlvrx' and rebuild molecule
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| 18 | !
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| 19 | ! ! assure constant PHASE angles for branches from same atom
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| 20 | !
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| 21 | ! CALLS: bldmol,difang
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| 22 | ! ....................................................
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| [e40e335] | 23 |
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| 24 | include 'INCL.H'
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| [cb47b9c] | 25 | Cf2py intent(in) nml, vlvrx
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| 26 | integer nml
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| 27 | double precision vlvrx
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| [e40e335] | 28 | dimension vlvrx(mxvr)
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| [cb47b9c] | 29 |
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| 30 | ! functions
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| 31 | double precision difang
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| 32 |
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| 33 | integer i, iat,ity, iow, j, jat, i1vr
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| 34 | double precision ba, to, tsh
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| 35 |
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| [e40e335] | 36 |
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| 37 | i1vr=ivrml1(nml)
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| 38 | do i=i1vr,i1vr+nvrml(nml)-1 ! __________________ Variables of 'nml'
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| 39 |
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| 40 | iat=iatvr(i)
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| 41 | ity=ityvr(i)
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| 42 |
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| 43 | if (ity.eq.3) then ! torsion (assure phase=const.)
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| 44 |
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| 45 | tsh=difang(toat(iat),vlvrx(i))
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| 46 | iow=iowat(iat) ! (cannot be 1st atom of 'nml')
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| 47 |
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| 48 | do j=1,nbdat(iow)
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| 49 | jat=ibdat(j,iow)
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| 50 | if (iowat(jat).eq.iow) then ! excl. ring
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| 51 | to=toat(jat)+tsh
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| 52 | if (abs(to).gt.pi) to=to-sign(pi2,to)
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| 53 | toat(jat)=to
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| 54 | sntoat(jat)=sin(to)
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| 55 | cstoat(jat)=cos(to)
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| 56 | endif
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| 57 | enddo
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| 58 |
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| 59 | elseif (ity.eq.2) then ! valence angle
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| 60 | ba=vlvrx(i)
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| 61 | baat(iat)=ba
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| 62 | snbaat(iat)=sin(ba)
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| 63 | csbaat(iat)=cos(ba)
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| 64 | elseif (ity.eq.1) then ! valence length
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| 65 | blat(iat)=vlvrx(i)
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| 66 | endif
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| 67 |
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| 68 | enddo ! ... Variables
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| 69 |
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| 70 | call bldmol(nml)
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| 71 |
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| 72 | return
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| 73 | end
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| 74 |
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