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| 1 | ! This file contains enyreg
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| 2 | !
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| 3 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 4 | ! Jan H. Meinke, Sandipan Mohanty
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| 5 | c *******************************
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| 6 | real*8 function enyreg(nml)
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| 7 |
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| 8 | c ----------------------------------------------------
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| 9 | c
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| 10 | c PURPOSE: sum( ( R_i - R^ref_j )**2 )
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| 11 | c
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| 12 | c with: R_i - atom position i in SMMP structure
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| 13 | c R^ref_j - corresponding atom j in PDB str.
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| 14 | c
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| 15 | c CALLS: none
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| 16 | c
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| 17 | c ----------------------------------------------------
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| 18 |
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| 19 | include 'INCL.H'
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| 20 | include 'INCP.H'
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| 21 |
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| 22 |
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| 23 | eny = 0.d0
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| 24 |
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| 25 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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| 26 |
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| 27 | j=ixatp(i)
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| 28 | if (j.gt.0) then ! corresp. atom in ref. structure
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| 29 |
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| 30 | eny = eny + (xat(i)-xatp(j))**2+(yat(i)-yatp(j))**2+
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| 31 | # (zat(i)-zatp(j))**2
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| 32 | endif
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| 33 | enddo ! atoms
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| 34 |
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| 35 | enyreg = eny
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| 36 |
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| 37 | return
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| 38 | end
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| 39 |
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