| 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: regul
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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 | subroutine regul(nml, iter, nsteps, acc)
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| 14 |
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| 15 | ! ----------------------------------------------------------
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| 16 | ! PURPOSE: regularization of PDB-structure into SMMP geometry
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| 17 | !
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| 18 | ! @param nml molecule to be regularized
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| 19 | ! @param iter number of iterations during regularization
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| 20 | ! @param nsteps maximum number of steps in minimization
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| 21 | ! @param acc acceptance criterium for minimization
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| 22 | !
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| 23 | ! CALLS: minim, cnteny, outvar,rmsdopt
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| 24 | ! ----------------------------------------------------------
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| 25 |
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| 26 | include 'INCL.H'
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| 27 | include 'INCP.H'
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| 28 |
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| 29 | !f2py intent(in) nml
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| 30 | !f2py intent(in) iter
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| 31 | !f2py intent(in) nsteps
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| 32 | !f2py intent(in) acc
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| 33 |
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| 34 | dimension rm(3,3),av1(3),av2(3)
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| 35 | logical ishy(mxvr),fxvro(mxvr)
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| 36 |
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| 37 |
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| 38 |
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| 39 | wtrg = 1.d0
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| 40 | wtey = 0.d0
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| 41 |
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| 42 | write(*,'(/,a,2(a,f4.2),/)')
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| 43 | & ' ====================== Regularization only',
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| 44 | & ' Wt(energy) = ',wtey,' Wt(regul.) = ',wtrg
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| 45 |
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| 46 | call minim(2, nsteps, acc)
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| 47 |
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| 48 | write(*,*) ' '
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| 49 | write(*,*) ' ---------- contacts after 1st regularization'
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| 50 | write(*,*) ' '
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| 51 | call cnteny(nml)
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| 52 | write(*,*) ' '
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| 53 |
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| 54 | nrs = irsml2(nml)-irsml1(nml)+1
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| 55 | call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
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| 56 |
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| 57 | write(*,*) ' RMSD = ',rmsd
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| 58 |
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| 59 | ! --------------------------------------- fix vars. defined in PDB
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| 60 |
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| 61 |
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| 62 | do i = ivrml1(nml),nvrml(nml)
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| 63 | fxvro(i) = fxvr(i) ! save
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| 64 | if (isrfvr(i)) fxvr(i) = .true. ! fix vars. defined in ref.str.
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| 65 | enddo ! vars.
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| 66 | ireg = 0
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| 67 |
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| 68 | write(*,'(/,a,2(a,f4.2),/)')
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| 69 | & ' ====================== Internal Energy for Hydrogens only',
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| 70 | & ' Wt(energy) = ',wtey,' Wt(regul.) = ',wtrg
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| 71 |
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| 72 | call minim(1, nsteps, acc)
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| 73 |
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| 74 | write(*,*) ' '
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| 75 | write(*,*) ' ---------- contacs after Emin. for hydrogens'
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| 76 | write(*,*) ' '
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| 77 | call cnteny(nml)
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| 78 |
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| 79 | do i = ivrml1(nml),nvrml(nml)
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| 80 | fxvr(i) = fxvro(i) ! restore
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| 81 | enddo ! vars.
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| 82 | ireg = 1
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| 83 |
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| 84 |
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| 85 | wtrg = 1.d0
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| 86 | wtey = 0.d0
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| 87 |
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| 88 | n=iter
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| 89 | dn=1.d0/dble(n)
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| 90 |
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| 91 | do it = 1,n
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| 92 |
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| 93 | wtrg = 1.d0 - dn*dble(it)
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| 94 | wtey = 1.d0 - wtrg
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| 95 |
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| 96 | write(*,'(/,a,i2,2(a,e11.3),/)')
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| 97 | & ' ================ Minimization #',it,
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| 98 | & ' Wt(energy) = ',wtey,' Wt(regul.) = ',wtrg
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| 99 |
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| 100 | call minim(1, nsteps, acc)
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| 101 |
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| 102 | nrs = irsml2(nml)-irsml1(nml)+1
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| 103 | call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
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| 104 |
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| 105 | write(*,*) ' '
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| 106 | write(*,*) ' RMSD = ',rmsd
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| 107 |
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| 108 | enddo
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| 109 |
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| 110 | write(*,*) ' '
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| 111 | write(*,*) ' ---------- contacts after full regularization'
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| 112 | write(*,*) ' '
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| 113 | call cnteny(nml)
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| 114 |
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| 115 | ! call outpdb(nml,12)
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| 116 |
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| 117 | ! Output of dihedral angles of the regularized structure
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| 118 | write(*,*) 'Dihedral angles of the regularized structure;'
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| 119 | call outvar(nml, 'regd.var')
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| 120 |
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| 121 | ireg = 0
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| 122 |
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| 123 | return
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| 124 | end
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| 125 |
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