Changeset ba939c7 for init_molecule.f
- Timestamp:
- 09/24/08 18:48:41 (16 years ago)
- Branches:
- master
- Children:
- 0f06b4a
- Parents:
- 4fd4338
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
init_molecule.f
r4fd4338 rba939c7 105 105 2 write(*,*) ' ' 106 106 107 ireg = 0 108 109 else ! =========================== from PDB 110 if (iendst(seqfile).le.1) then 111 3 write (*,'(/,a,$)') ' PDB-file:' 112 seqfil=' ' 113 read (*,'(a)',err=3) seqfil 114 else 115 seqfil = seqfile 116 endif 117 write (*,*) 'PDB structure ',seqfil(1:iendst(seqfil)) 118 print *, 'calling readpdb with ',seqfile 119 call pdbread(seqfil,ier) 120 121 if (ier.ne.0) stop 122 123 call pdbvars() 124 125 ireg = 1 126 127 endif 128 107 129 ! If Lund force field is in use, keep omega angles fixed 108 130 if (ientyp.eq.2) then 109 131 do iv=1,nvrml(ntlml) 110 if (nmvr(iv).eq.'omg') then 132 if ((nmvr(iv)(1:2).eq.'om')) then 133 vlvr(iv)=pi 134 toat(iatvr(iv))=pi 135 fxvr(iv)=.true. 111 136 print *, 'Fixed variable ',iv,nmvr(iv),vlvr(iv) 112 fxvr(iv)=.true.113 137 endif 114 138 enddo … … 118 142 nvr = 0 119 143 do i=1,ivrml1(ntlml)+nvrml(ntlml)-1 120 144 121 145 if (.not.fxvr(i)) then 122 146 nvr=nvr+1 123 147 idvr(nvr)=i ! index of not fixed var. 124 148 endif 125 149 126 150 it=ityvr(i) 127 151 128 152 if (it.eq.3) then ! torsion 129 153 vlvr(i)=toat(iatvr(i)) … … 134 158 endif 135 159 136 olvlvr(i) = vlvr(i) 137 enddo 138 139 ireg = 0 140 141 else ! =========================== from PDB 142 if (iendst(seqfile).le.1) then 143 3 write (*,'(/,a,$)') ' PDB-file:' 144 seqfil=' ' 145 read (*,'(a)',err=3) seqfil 146 else 147 seqfil = seqfile 148 endif 149 write (*,*) 'PDB structure ',seqfil(1:iendst(seqfil)) 150 print *, 'calling readpdb with ',seqfile 151 call pdbread(seqfil,ier) 152 153 if (ier.ne.0) stop 154 155 call pdbvars() 156 157 ireg = 1 158 159 endif 160 160 olvlvr(i) = vlvr(i) 161 enddo 162 161 163 ! -------------------------- set var. amplitudes for simulations 162 164
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