[e40e335] | 1 | c **************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: canon,can_weight
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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 |
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| 12 | subroutine canon(nequi, nswp, nmes, temp, lrand)
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| 13 | C -----------------------------------------------------------------
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| 14 | C PURPOSE: CANONICAL SIMULATION OF PROTEINS USING METROPOLIS UPDATES
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| 15 | C
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| 16 | C CALLS: addang,energy,metropolis,hbond,helix,outvar,outpdb,rgyr
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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 | cf2py intent(in) nequi
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| 22 | cf2py intent(in) nswp
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| 23 | cf2py intent(in) nmes
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| 24 | cf2py intent(in) temp
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| 25 | cf2py logical optional, intent(in):: lrand = 1
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| 26 |
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| 27 | c external rand
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| 28 | external can_weight
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| 29 |
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| 30 | logical lrand
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| 31 | c parameter(lrand=.false.)
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| 32 | c parameter(nequi=10, nswp=1000,nmes=10)
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| 33 | c parameter(temp=300.0)
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| 34 | C lrand=.true.: creates random start configuration
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| 35 | C nequi: Number of sweeps for equilibrisation of system
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| 36 | integer nequi
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| 37 | C nswp: Number of sweeps for simulation run
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| 38 | integer nswp
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| 39 | c nmes: Number of sweeps between measurments
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| 40 | integer nmes
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| 41 | C temp: Temperature of simulation
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| 42 | double precision temp
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| 43 | C
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| 44 | ! common/bet/beta
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| 45 |
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| 46 | character*80 file
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| 47 |
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| 48 | c Define files for output:
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| 49 | open(13,file='time.d')
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| 50 |
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| 51 |
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| 52 | beta=1.0/ ( temp * 1.98773d-3 )
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| 53 |
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| 54 | c _________________________________ random start
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| 55 | if(lrand) then
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| 56 | do i=1,nvr
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| 57 | iv=idvr(i) ! provides index of non-fixed variable
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| 58 | dv=axvr(iv)*(grnd()-0.5)
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| 59 | vr=addang(pi,dv)
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| 60 | vlvr(iv)=vr
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| 61 | enddo
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| 62 | end if
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| 63 |
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| 64 | eol = energy()
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| 65 | write (*,'(a,e12.5,/)') 'energy of start configuration:',eol
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| 66 |
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| 67 | C Write start configuration in pdb-format into file
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| 68 | call outpdb(0,'start.pdb')
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| 69 |
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| 70 | c =====================Equilibration by Metropolis
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| 71 | acz = 0.0d0
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| 72 | do nsw=1,nequi
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| 73 | call metropolis(eol,acz,can_weight)
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| 74 | end do
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| 75 | write(*,*) 'Energy after equilibration:',eol
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| 76 |
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| 77 | C======================Simulation in canonical ensemble
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| 78 | acz = 0.0d0
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| 79 | do nsw=0,nswp
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| 80 | call metropolis(eol,acz,can_weight)
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| 81 | c
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| 82 | if(mod(nsw,nmes).eq.0) then
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| 83 | C Measure radius of gyration and end-to-end distance
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| 84 | C rgy: radius of gyration
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| 85 | C ee: end-to-end distance
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| 86 | call rgyr(1,rgy,ee)
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| 87 | C Measure helicity
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| 88 | C nhel: number of helical residues
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| 89 | c mhel: number of helical segments
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| 90 | c nbet: number of sheet-like residues
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| 91 | c mbet: number of sheet-like segments
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| 92 | call helix(nhel,mhel,nbet,mbet)
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| 93 | C Measure number of hydrogen bonds (mhb)
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| 94 | do i=1,ntlml
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| 95 | call hbond(i,mhb,0)
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| 96 | end do
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| 97 | C Write down information on actual conformation
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| 98 | write(13,'(i5,2f12.3,5i7)') nsw, eol, rgy,
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| 99 | & nhel,mhel,nbet,mbet,mhb
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| 100 | end if
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| 101 | C
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| 102 | end do
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| 103 |
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| 104 | acz = acz/dble(nsw*nvr)
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| 105 | write(*,*) 'acceptance rate:',acz
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| 106 | write(*,*)
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| 107 | c ------------ Output Dihedreals of final configuration
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| 108 | write(*,*) 'last energy',eol
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| 109 | call outvar(0,'lastconf.var')
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| 110 | C Output final conformation as pdb-file
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| 111 | call outpdb(0,'final.pdb')
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| 112 |
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| 113 | close(11)
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| 114 | close(12)
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| 115 | close(13)
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| 116 | c =====================
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| 117 |
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| 118 |
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| 119 | end
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| 120 |
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| 121 | c ********************************************************
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| 122 | real*8 function can_weight(x)
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| 123 | c
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| 124 | c CALLS: none
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| 125 | c
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| 126 |
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| 127 | implicit real*8 (a-h,o-z)
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| 128 |
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| 129 | common/bet/beta
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| 130 |
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| 131 | can_weight = beta*x
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| 132 |
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| 133 | return
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| 134 |
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| 135 | end
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