1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: canon,can_weight
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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 | subroutine canon(nequi, nswp, nmes, temp, lrand)
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13 | ! -----------------------------------------------------------------
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14 | ! PURPOSE: CANONICAL SIMULATION OF PROTEINS USING METROPOLIS UPDATES
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15 | !
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16 | ! CALLS: addang,energy,metropolis,hbond,helix,outvar,outpdb,rgyr
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17 | !
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18 | !-------------------------------------------------------------------
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19 | include 'INCL.H'
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20 |
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21 | !f2py intent(in) nequi
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22 | !f2py intent(in) nswp
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23 | !f2py intent(in) nmes
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24 | !f2py intent(in) temp
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25 | !f2py logical optional, intent(in):: lrand = 1
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26 |
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27 | ! 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 | ! parameter(lrand=.false.)
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32 | ! parameter(nequi=10, nswp=1000,nmes=10)
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33 | ! parameter(temp=300.0)
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34 | ! lrand=.true.: creates random start configuration
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35 | ! nequi: Number of sweeps for equilibrisation of system
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36 | integer nequi
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37 | ! nswp: Number of sweeps for simulation run
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38 | integer nswp
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39 | ! nmes: Number of sweeps between measurments
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40 | integer nmes
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41 | ! temp: Temperature of simulation
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42 | double precision temp, e_min
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43 | !
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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 | ! 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 | ! _________________________________ 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 | e_min = eol
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66 | write (*,'(a,e12.5,/)') 'energy of start configuration:',eol
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67 |
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68 | ! Write start configuration in pdb-format into file
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69 | call outpdb(0,'start.pdb')
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70 |
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71 | ! =====================Equilibration by Metropolis
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72 | acz = 0.0d0
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73 | do nsw=1,nequi
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74 | call metropolis(eol,acz,can_weight)
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75 | end do
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76 | write(*,*) 'Energy after equilibration:',eol
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77 |
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78 | !======================Simulation in canonical ensemble
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79 | acz = 0.0d0
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80 | do nsw=0,nswp
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81 | call metropolis(eol,acz,can_weight)
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82 | if (eol.lt.e_min) then
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83 | write (*,*) "New minimum energy:", eol, "t=", nsw
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84 | write (*,*) eyel,eyhb,eyvr,eysl
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85 | e_min = eol
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86 | call outpdb(0, "minen.pdb")
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87 | endif
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88 | !
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89 | if(mod(nsw,nmes).eq.0) then
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90 | ! Measure radius of gyration and end-to-end distance
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91 | ! rgy: radius of gyration
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92 | ! ee: end-to-end distance
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93 | call rgyr(1,rgy,ee)
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94 | ! Measure helicity
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95 | ! nhel: number of helical residues
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96 | ! mhel: number of helical segments
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97 | ! nbet: number of sheet-like residues
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98 | ! mbet: number of sheet-like segments
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99 | call helix(nhel,mhel,nbet,mbet)
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100 | ! Measure number of hydrogen bonds (mhb)
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101 | do i=1,ntlml
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102 | call hbond(i,mhb,0)
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103 | end do
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104 | ! Write down information on actual conformation
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105 | write(13,'(i7,2f15.3,5i7,4f15.3)') nsw, eol, rgy,
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106 | & nhel,mhel,nbet,mbet,mhb,
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107 | & eyel,eyhb,eyvr,eysl
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108 | end if
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109 | !
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110 | end do
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111 |
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112 | acz = acz/dble(nsw*nvr)
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113 | write(*,*) 'acceptance rate:',acz
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114 | write(*,*)
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115 | ! ------------ Output Dihedreals of final configuration
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116 | write(*,*) 'last energy',eol
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117 | call outvar(0,'lastconf.var')
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118 | ! Output final conformation as pdb-file
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119 | call outpdb(0,'final.pdb')
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120 |
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121 | close(11)
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122 | close(12)
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123 | close(13)
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124 | ! =====================
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125 |
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126 |
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127 | end
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128 |
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129 | ! ********************************************************
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130 | real*8 function can_weight(x)
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131 | !
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132 | ! CALLS: none
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133 | !
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134 |
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135 | implicit real*8 (a-h,o-z)
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136 |
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137 | common/bet/beta
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138 |
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139 | can_weight = beta*x
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140 |
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141 | return
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142 |
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143 | end
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