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[30644a9] | 1 | ! Subroutine initlund: Initializes data structures used frequently
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| 2 | ! in connection with Biased Gaussian Steps and the energy functions
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| 3 | ! from Anders Irback's protein folding model. Calls: none.
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| 4 | !
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| 5 | subroutine init_lund
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| 6 | include 'INCL.H'
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| 7 | include 'incl_lund.h'
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[6650a56] | 8 | integer i, npprs, j, k
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| 9 |
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[30644a9] | 10 | logical bgsposs
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| 11 | do i=1,mxrs
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| 12 | iN(i)=-1
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| 13 | iCa(i)=-1
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| 14 | iC(i)=-1
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| 15 | iphi(i)=-34
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| 16 | ipsi(i)=-35
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| 17 | enddo
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| 18 | ! print *,'total number of variables = ',nvr
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| 19 |
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| 20 | do i=1,ntlml
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| 21 | npprs=1
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| 22 | do j=ivrml1(i),ivrml1(i)+nvrml(i)-1
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| 23 | mlvr(j)=i
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| 24 | if (nmvr(j).eq.'phi') then
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| 25 | iphi(npprs)=j
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| 26 | ! Now if the residue is a proline, there is no phi angle in the variable
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| 27 | ! list in SMMP, and so iphi(j) will remain at the initial value.
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| 28 | ! So, make sure you never use iphi(i) for proline.
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| 29 | endif
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| 30 | if (nmvr(j).eq.'psi'.or.nmvr(j).eq.'pst') then
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| 31 | ipsi(npprs)=j
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| 32 | npprs=npprs+1
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| 33 | endif
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| 34 | enddo
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| 35 | do j=irsml1(i),irsml2(i)
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| 36 | iN(j)=iatrs1(j)
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| 37 | do k=iatrs1(j),iatrs2(j)
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| 38 | if (nmat(k)(1:2).eq.'ca') then
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| 39 | iCa(j)=k
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| 40 | endif
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| 41 | if (nmat(k)(1:1).eq.'c') then
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| 42 | iC(j)=k
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| 43 | endif
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| 44 | enddo
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| 45 | ! print *,'determined phi,psi serial for residue',j,' as '
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| 46 | ! # ,iphi(j),ipsi(j)
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| 47 | enddo
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| 48 | enddo
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| 49 | abgs=300.0
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| 50 | bbgs=10.0
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| 51 | bgsnvar=0
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| 52 | ! JHM: Took the following lines out to avoid another dependency.
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| 53 | ! do i=1,nvr
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| 54 | ! if (bgsposs(i)) then
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| 55 | ! bgsnvar=bgsnvar+1
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| 56 | ! bgsvar(bgsnvar)=i
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| 57 | ! endif
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| 58 | ! enddo
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| 59 | end subroutine init_lund
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| 60 |
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