| 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: rgyr
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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 |
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| 12 |
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| 13 | !> CALCULATES THE RADIUS-OF-GYRATION AND THE END-TO-END DISTANCE
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| 14 | !! FOR A GIVEN PROTEIN CONFORMATION
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| 15 | !! If nml == 0, calculate the radius of gyration for all molecules
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| 16 | !!
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| 17 | !! rgy = radius-of-gyration
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| 18 | !! ee = end-to-end distance
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| 19 | !!
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| 20 | !! REQUIREMENTS: c_alfa has to be called BEFORE call of this subroutine
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| 21 | !!
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| 22 | !! CALLS: NONE
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| 23 | !<
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| 24 | subroutine rgyr(nml, rgy, ee)
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| 25 |
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| 26 | include 'INCL.H'
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| 27 |
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| 28 | double precision dn, dnp, dnh, dx, dxp, dy, dyp, dyh, dz, dzp, dzh
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| 29 | double precision d2, d2p, d2h, xi, yi, zi, dxh, rg2, rg2p, rg2h
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| 30 | double precision rgy, ee
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| 31 |
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| 32 | integer nml, nml1, nml2, nat, i, i1, i2
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| 33 |
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| 34 | !f2py intent(in) nml
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| 35 | !f2py intent(out) rgy
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| 36 | !f2py intent(out) ee
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| 37 | integer typ
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| 38 | if (nml.eq.0) then
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| 39 | nml1 = 1
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| 40 | nml2 = ntlml
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| 41 | else
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| 42 | nml1 = nml
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| 43 | nml2 = nml
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| 44 | endif
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| 45 |
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| 46 |
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| 47 | nat = iatrs2(irsml2(nml2))-iatrs1(irsml1(nml1))+1
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| 48 |
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| 49 | if (nat.le.0) then
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| 50 | write (logString, '(a,i4)')
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| 51 | & ' rgyr> No atoms found for molecule #',nml
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| 52 | return
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| 53 | endif
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| 54 |
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| 55 | dn = dble(nat)
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| 56 | dnp = 0.0
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| 57 | dnh = 0.0
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| 58 |
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| 59 | dx =0.d0
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| 60 | dxp = 0.0d0
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| 61 | dxp = 0.0d0
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| 62 | dy =0.d0
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| 63 | dyp = 0.0d0
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| 64 | dyh = 0.0d0
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| 65 | dz =0.d0
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| 66 | dzp = 0.0d0
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| 67 | dzh = 0.0d0
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| 68 | d2 =0.d0
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| 69 | d2p = 0.0
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| 70 | d2h = 0.0
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| 71 |
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| 72 | do i=iatrs1(irsml1(nml1)), iatrs1(irsml1(nml1)) + nat
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| 73 | xi = xat(i)
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| 74 | yi = yat(i)
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| 75 | zi = zat(i)
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| 76 | dx = dx + xi
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| 77 | dy = dy + yi
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| 78 | dz = dz + zi
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| 79 | d2 = d2 + xi**2 + yi**2 + zi**2
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| 80 | if(sigma(i).lt.0) then
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| 81 | dxp = dxp + xi
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| 82 | dyp = dyp + yi
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| 83 | dzp = dzp + zi
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| 84 | d2p = d2p + xi**2 + yi**2 + zi**2
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| 85 | dnp = dnp + 1
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| 86 | endif
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| 87 | if(sigma(i).gt.0) then
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| 88 | dxh = dxh + xi
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| 89 | dyh = dyh + yi
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| 90 | dzh = dzh + zi
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| 91 | d2h = d2h + xi**2 + yi**2 + zi**2
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| 92 | dnh = dnp + 1
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| 93 | endif
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| 94 | enddo
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| 95 |
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| 96 | dx = dx/dn
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| 97 | dy = dy/dn
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| 98 | dz = dz/dn
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| 99 | d2 = d2/dn
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| 100 | rg2 = d2 - (dx**2+dy**2+dz**2)
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| 101 |
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| 102 | dxp = dxp/dnp
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| 103 | dyp = dyp/dnp
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| 104 | dzp = dzp/dnp
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| 105 | d2p = d2p/dnp
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| 106 | rg2p = d2p - (dxp**2+dyp**2+dzp**2)
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| 107 |
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| 108 | dxh = dxh/dnh
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| 109 | dyh = dyh/dnh
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| 110 | dzh = dzh/dnh
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| 111 | d2h = d2h/dnh
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| 112 |
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| 113 | rg2h = d2h - (dxh**2+dyh**2+dzh**2)
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| 114 |
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| 115 | if (rg2.gt.0.d0) then
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| 116 | rgy = sqrt(rg2)
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| 117 | else
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| 118 | rgy = 0.d0
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| 119 | endif
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| 120 |
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| 121 | if (rg2p.gt.0.d0) then
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| 122 | rgyp = sqrt(rg2p)
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| 123 | else
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| 124 | rgyp = 0.d0
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| 125 | endif
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| 126 |
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| 127 | if (rg2h.gt.0.d0) then
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| 128 | rgyh = sqrt(rg2h)
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| 129 | else
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| 130 | rgyh = 0.d0
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| 131 | endif
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| 132 |
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| 133 | i1=ind_alf(irsml1(nml1))
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| 134 | i2=ind_alf(irsml2(nml2))
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| 135 |
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| 136 | ee = sqrt((xat(i2)-xat(i1))**2+(yat(i2)-yat(i1))**2
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| 137 | & +(zat(i2)-zat(i1))**2)
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| 138 |
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| 139 | return
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| 140 | end
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| 141 |
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