[bd2278d] | 1 | ! **************************
|
---|
| 2 | ! **************************************************************
|
---|
| 3 | !
|
---|
| 4 | ! This file contains the subroutines: getmol,redres
|
---|
| 5 | !
|
---|
| 6 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 7 | ! Shura Hayryan, Chin-Ku
|
---|
| 8 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 9 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
| 10 | !
|
---|
| 11 | ! **************************************************************
|
---|
[e40e335] | 12 |
|
---|
| 13 |
|
---|
| 14 | subroutine getmol(nml)
|
---|
| 15 |
|
---|
[bd2278d] | 16 | ! ...................................................................
|
---|
| 17 | ! PURPOSE: assemble data for molecule 'nml' according to
|
---|
| 18 | ! its sequence using residue library 'reslib'
|
---|
| 19 | !
|
---|
| 20 | ! ! Molecules must be assembled in sequential order (1 -> ntlml)
|
---|
| 21 | ! (or number of atoms & variables must remain the same)
|
---|
| 22 | !
|
---|
| 23 | ! INPUT: irsml1(nml),irsml2(nml),seq(irsml1()...irsml2())
|
---|
| 24 | ! nml>1: irsml1(nml-1),iatrs2(irsml2(nml-1))
|
---|
| 25 | ! ivrrs1(irsml2(nml-1)),nvrrs(irsml2(nml-1))
|
---|
| 26 | !
|
---|
| 27 | ! OUTPUT: molecule - ivrml1,nvrml
|
---|
| 28 | ! residues - iatrs1,ixatrs,iatrs2,ivrrs1,nvrrs
|
---|
| 29 | ! atoms - nmat,ityat,cgat,blat,baat,csbaat,snbaat,
|
---|
| 30 | ! toat,cstoat,sntoat
|
---|
| 31 | ! bonds - nbdat,iowat,iyowat,ibdat(1-mxbd,),iybdat(1-mxbd,)
|
---|
| 32 | ! ! 1st atom of 'nml': iowat indicates 1st bond
|
---|
| 33 | ! to a FOLLOWING atom (not previous) !
|
---|
| 34 | ! variables - ityvr,iclvr,iatvr,nmvr
|
---|
| 35 | !
|
---|
| 36 | ! CALLS: iopfil,redres,iendst
|
---|
| 37 | ! ...................................................................
|
---|
[e40e335] | 38 |
|
---|
| 39 | include 'INCL.H'
|
---|
[cb47b9c] | 40 | ! arguments
|
---|
| 41 | integer nml
|
---|
| 42 | ! functions
|
---|
| 43 | integer iopfil, iendst
|
---|
| 44 |
|
---|
| 45 | integer i, iat, iow, ifirs, ibd, ilars, j, mvr, nbd, n, nbd1, nj
|
---|
| 46 | integer nh, nrs, ntlat, ntlvr, nat, nxt
|
---|
| 47 | double precision ba, t, to
|
---|
[e40e335] | 48 | character res*4
|
---|
| 49 |
|
---|
| 50 | if (iopfil(lunlib,reslib,'old','formatted').le.izero) then
|
---|
[38d77eb] | 51 | write (logString, '(a,/,a,i3,2a)')
|
---|
[bd2278d] | 52 | & ' getmol> ERROR opening library of residues:',
|
---|
| 53 | & ' LUN=',lunlib,' FILE=',reslib(1:iendst(reslib))
|
---|
[e40e335] | 54 | stop
|
---|
| 55 | endif
|
---|
| 56 |
|
---|
| 57 | if (nml.eq.1) then
|
---|
| 58 | ntlat=0
|
---|
| 59 | ntlvr=0
|
---|
| 60 | else
|
---|
| 61 | i=irsml2(nml-1) ! last res. of previous mol.
|
---|
| 62 | ntlat=iatrs2(i)
|
---|
| 63 | ntlvr=ivrrs1(i)+nvrrs(i)-1
|
---|
| 64 | endif
|
---|
| 65 | ivrml1(nml)=ntlvr + 1
|
---|
| 66 |
|
---|
| 67 | ilars=irsml2(nml)
|
---|
| 68 | ifirs=irsml1(nml)
|
---|
| 69 |
|
---|
| 70 | do nrs=ifirs,ilars ! Residues in molecule
|
---|
| 71 |
|
---|
| 72 | res = seq(nrs)
|
---|
| 73 | call tolost(res) ! ensure lower case for residue name
|
---|
| 74 |
|
---|
| 75 | if (res(:3).eq.'nme'.and.nrs.ne.ilars) then
|
---|
[38d77eb] | 76 | write (logString, '(3a)') ' getmol> residue >',res,
|
---|
[bd2278d] | 77 | & '< allowed at C-terminus only !'
|
---|
[e40e335] | 78 | close(lunlib)
|
---|
| 79 | stop
|
---|
| 80 | elseif (res(:3).eq.'ace'.and.nrs.ne.ifirs) then
|
---|
[38d77eb] | 81 | write (logString, '(3a)') ' getmol> residue >',res,
|
---|
[bd2278d] | 82 | & '< allowed at N-terminus only !'
|
---|
[e40e335] | 83 | close(lunlib)
|
---|
| 84 | stop
|
---|
| 85 | endif
|
---|
| 86 |
|
---|
| 87 | call redres(res,nat,nxt,nvr)
|
---|
| 88 |
|
---|
| 89 | if ((nat+ntlat).gt.mxat) then
|
---|
[38d77eb] | 90 | write (logString, '(a,i5)') ' getmol> number of atoms > ',mxat
|
---|
[e40e335] | 91 | close(lunlib)
|
---|
| 92 | stop
|
---|
| 93 | endif
|
---|
| 94 | if ((nvr+ntlvr).gt.mxvr) then
|
---|
[38d77eb] | 95 | write (logString, '(a,i5)') ' getmol> number of variables > '
|
---|
| 96 | & ,mxvr
|
---|
[e40e335] | 97 | close(lunlib)
|
---|
| 98 | stop
|
---|
| 99 | endif
|
---|
| 100 |
|
---|
| 101 | rewind lunlib
|
---|
| 102 |
|
---|
[bd2278d] | 103 | ! ___________________________________________________________ Atoms
|
---|
[e40e335] | 104 | do i=1,nat
|
---|
| 105 | n=i+ntlat
|
---|
| 106 | nmat(n)=nmath(i)
|
---|
| 107 | ityat(n)=ityath(i)
|
---|
| 108 | cgat(n)=cgath(i)
|
---|
| 109 | blat(n)=blath(i)
|
---|
| 110 | ba=baath(i)
|
---|
| 111 | baat(n)=ba
|
---|
| 112 | csbaat(n)=cos(ba)
|
---|
| 113 | snbaat(n)=sin(ba)
|
---|
| 114 | to=toath(i)
|
---|
| 115 | toat(n)=to
|
---|
| 116 | cstoat(n)=cos(to)
|
---|
| 117 | sntoat(n)=sin(to)
|
---|
[bd2278d] | 118 | ! ______________________________ bonds to previous & following atoms
|
---|
[e40e335] | 119 | iow=iowath(i)
|
---|
| 120 | if (iow.eq.0) then ! 1st atom of residue
|
---|
| 121 | if (nrs.eq.ifirs) then ! 1st atom of 'nml'
|
---|
| 122 |
|
---|
| 123 | iowat(n)=ibdath(1,i)+ntlat
|
---|
| 124 | iyowat(n)=iybdath(1,i)
|
---|
| 125 |
|
---|
| 126 | do j = 1,mxbd-1
|
---|
| 127 | ibdath(j,i)=ibdath(j+1,i)
|
---|
| 128 | iybdath(j,i)=iybdath(j+1,i)
|
---|
| 129 | enddo
|
---|
| 130 | ibdath(mxbd,i)=0
|
---|
| 131 | iybdath(mxbd,i)=1
|
---|
| 132 |
|
---|
| 133 | nbdath(i)=nbdath(i)-1
|
---|
| 134 | else ! connected with prev. res.
|
---|
| 135 | nh=ixatrs(nrs-1) ! atom to 'next' residue of prev.res.
|
---|
| 136 | iowat(n)=nh
|
---|
| 137 | iyowat(n)=1 !!! only single bonds assumed !!!
|
---|
| 138 |
|
---|
[bd2278d] | 139 | ! ___________________________ correct atom to 'next' res.
|
---|
[e40e335] | 140 | nbd=nbdat(nh)
|
---|
| 141 | if (nbd.eq.mxbd) then
|
---|
[38d77eb] | 142 | write (logString, '(a,i2,a,i4,2a,i4,a)')
|
---|
[bd2278d] | 143 | & ' getmol> need ',(mxbd+2),
|
---|
| 144 | & 'th bond to connect residues ',
|
---|
| 145 | & nrs-1,seq(nrs-1),' and ',nrs,seq(nrs)
|
---|
[e40e335] | 146 | close(lunlib)
|
---|
| 147 | stop
|
---|
| 148 | else ! correct atom to 'next' res.
|
---|
[bd2278d] | 149 | ! _______________________________!! dihedrals for atoms bound to 'nh'
|
---|
| 150 | ! are assumed to be phase angles !!
|
---|
[e40e335] | 151 | do j=1,nbd
|
---|
| 152 |
|
---|
| 153 | nj=ibdat(j,nh)
|
---|
| 154 | t=toat(nj)
|
---|
| 155 |
|
---|
| 156 | if (t.eq.0.0) then
|
---|
[38d77eb] | 157 | write (logString, '(3a,/,2a)')
|
---|
[bd2278d] | 158 | & ' getmol> DIHEDRAL for atom ',nmat(nj),
|
---|
| 159 | & ' should be PHASE angle with respect to atom ',
|
---|
| 160 | & nmat(n),' & therefore must be not 0.0 !!'
|
---|
[e40e335] | 161 | close(lunlib)
|
---|
| 162 | stop
|
---|
| 163 | endif
|
---|
| 164 |
|
---|
| 165 | t=t+to
|
---|
| 166 | if (abs(t).gt.pi) t=t-sign(pi2,t)
|
---|
| 167 | toat(nj)=t
|
---|
| 168 | cstoat(nj)=cos(t)
|
---|
| 169 | sntoat(nj)=sin(t)
|
---|
| 170 |
|
---|
| 171 | enddo
|
---|
| 172 |
|
---|
| 173 | nbd1=nbd+1
|
---|
| 174 | ibdat(nbd1,nh)=n
|
---|
| 175 | iybdat(nbd1,nh)=1 ! (only single bonds !)
|
---|
| 176 | nbdat(nh)=nbd1
|
---|
| 177 |
|
---|
| 178 | endif
|
---|
| 179 |
|
---|
| 180 | endif
|
---|
| 181 |
|
---|
| 182 | else ! connected within res.
|
---|
| 183 |
|
---|
| 184 | iowat(n)=ntlat+iow
|
---|
| 185 | iyowat(n)=iyowath(i)
|
---|
| 186 |
|
---|
| 187 | endif
|
---|
| 188 |
|
---|
| 189 | nbdat(n)=nbdath(i)
|
---|
| 190 |
|
---|
| 191 | do j=1,mxbd
|
---|
| 192 |
|
---|
| 193 | ibd=ibdath(j,i)
|
---|
| 194 |
|
---|
| 195 | if (ibd.ne.0) then
|
---|
| 196 | ibdat(j,n)=ibd+ntlat
|
---|
| 197 | iybdat(j,n)=iybdath(j,i)
|
---|
| 198 | else
|
---|
| 199 | ibdat(j,n)=0
|
---|
| 200 | iybdat(j,n)=1
|
---|
| 201 | endif
|
---|
| 202 |
|
---|
| 203 | enddo
|
---|
| 204 |
|
---|
| 205 | enddo ! ... atoms
|
---|
| 206 |
|
---|
[bd2278d] | 207 | ! ________________________________________________________ Variables
|
---|
[e40e335] | 208 | ivrrs1(nrs)=ntlvr+1
|
---|
| 209 | mvr=0
|
---|
| 210 |
|
---|
| 211 | do i=1,nvr
|
---|
| 212 |
|
---|
| 213 | if (nrs.eq.ifirs) then
|
---|
| 214 |
|
---|
| 215 | iat=iatvrh(i)
|
---|
[bd2278d] | 216 | ! ____________________________________ Exclude all variables for 1st atom
|
---|
| 217 | ! & torsion for atoms bound to it
|
---|
[e40e335] | 218 | if ( iat.eq.1.or.
|
---|
[bd2278d] | 219 | & (iowath(iat).eq.1.and.ityvrh(i).eq.3)) goto 1
|
---|
[e40e335] | 220 |
|
---|
| 221 | endif
|
---|
| 222 |
|
---|
| 223 | mvr=mvr+1
|
---|
| 224 | ntlvr=ntlvr+1
|
---|
| 225 | ityvr(ntlvr)=ityvrh(i)
|
---|
| 226 | iclvr(ntlvr)=iclvrh(i)
|
---|
| 227 | iatvr(ntlvr)=iatvrh(i)+ntlat
|
---|
| 228 | nmvr(ntlvr)=nmvrh(i)
|
---|
| 229 |
|
---|
| 230 | 1 enddo ! ... Variables
|
---|
| 231 |
|
---|
| 232 | nvrrs(nrs)=mvr
|
---|
| 233 |
|
---|
| 234 | iatrs1(nrs)=ntlat+1 ! first backbone atom of res.
|
---|
| 235 | ixatrs(nrs)=ntlat+nxt ! last backbone atom
|
---|
| 236 | ntlat=ntlat+nat
|
---|
| 237 | iatrs2(nrs)=ntlat ! last atom of res.
|
---|
| 238 |
|
---|
| 239 | enddo ! ... residues
|
---|
| 240 |
|
---|
| 241 | close(lunlib)
|
---|
| 242 |
|
---|
[bd2278d] | 243 | ! _______________________________ Variables
|
---|
[e40e335] | 244 | if (nml.eq.1) then
|
---|
| 245 | nvrml(nml)=ntlvr
|
---|
| 246 | else
|
---|
| 247 | nvrml(nml)=ntlvr-ivrml1(nml) + 1
|
---|
| 248 | endif
|
---|
| 249 |
|
---|
| 250 | return
|
---|
| 251 | end
|
---|
[bd2278d] | 252 | ! **************************************
|
---|
[e40e335] | 253 | subroutine redres(res,nat,nxt,nvrr)
|
---|
| 254 |
|
---|
[bd2278d] | 255 | ! .......................................................
|
---|
| 256 | ! PURPOSE: read atom data for residue 'res' from library
|
---|
| 257 | ! (file 'lunlib' 'reslib' opened in routine calling
|
---|
| 258 | ! this one)
|
---|
| 259 | !
|
---|
| 260 | ! OUTPUT: nat - number of atoms in residue
|
---|
| 261 | ! nxt - atom which may bind to following residue
|
---|
| 262 | ! nvrr - number of variables in residue
|
---|
| 263 | ! for atoms - nmath,blath,baath(rad),toath(rad),
|
---|
| 264 | ! ityath,iyowath,iowath (INSIDE residue,
|
---|
| 265 | ! =0 if 1st atom)
|
---|
| 266 | ! for variables - ityvrh (1=bl/2=ba/3=to),iclvrh,iatvrh,nmvrh
|
---|
| 267 | !
|
---|
| 268 | ! LIBRARY: residue-lines:
|
---|
| 269 | ! '#', res, nat, nxt; Format: a1,a4,2i4
|
---|
| 270 | ! atom-lines:
|
---|
| 271 | ! nmat,3{"fix" =' ', clvr,nmvr, blat/baat(deg)/toat(deg)},
|
---|
| 272 | ! cgat, ityat, iowat,ibdat1,ibdat2,ibdat3;
|
---|
| 273 | ! Format: a4, 3(1x,i2,a1,a3,f9.3), f7.4, i4,4i4
|
---|
| 274 | !
|
---|
| 275 | ! CALLS: iendst,tolost
|
---|
| 276 | !
|
---|
| 277 | ! .......................................................
|
---|
[e40e335] | 278 |
|
---|
| 279 | include 'INCL.H'
|
---|
[cb47b9c] | 280 | ! arguments
|
---|
| 281 | integer nat, nxt, nvrr
|
---|
| 282 |
|
---|
| 283 | ! functions
|
---|
| 284 | integer iendst
|
---|
| 285 |
|
---|
| 286 | integer icl, ibd, ib3, i, ib1, ib2, ic, iow, iexcp, ity, jow, lg
|
---|
| 287 | integer nln, j
|
---|
[e40e335] | 288 | dimension icl(3),ibd(mxbd)
|
---|
| 289 | character blnk,fix(3),nm(3)*3,res*4,resl*4,line*132
|
---|
| 290 | data blnk/' '/
|
---|
| 291 |
|
---|
[cb47b9c] | 292 | double precision ba, to
|
---|
[e40e335] | 293 |
|
---|
| 294 | nln=0
|
---|
| 295 | do i=1,mxbd
|
---|
| 296 | ibd(i)=0
|
---|
| 297 | enddo
|
---|
| 298 |
|
---|
| 299 | resl=res
|
---|
| 300 |
|
---|
| 301 | call tolost(resl) ! ensure lower case for residue name
|
---|
| 302 |
|
---|
[bd2278d] | 303 | ! ________________________________ find residue 'resl'
|
---|
[e40e335] | 304 | 1 line=blnk
|
---|
| 305 | nln=nln+1
|
---|
| 306 |
|
---|
| 307 | read (lunlib,'(a)',end=2,err=3) line
|
---|
| 308 | lg=iendst(line)
|
---|
| 309 |
|
---|
| 310 | if (lg.ge.13.and.line(1:1).eq.'#'.and.line(2:5).eq.resl) then
|
---|
[bd2278d] | 311 | ! _____________________________________________ read atom data for 'resl'
|
---|
[e40e335] | 312 | read (line(6:13),'(2i4)',err=3) nat,nxt
|
---|
| 313 |
|
---|
| 314 | if (nat.gt.mxath) then
|
---|
[38d77eb] | 315 | write (logString, '(a,i5)') ' redres> number of atoms > ',mxath
|
---|
[e40e335] | 316 | close(lunlib)
|
---|
| 317 | stop
|
---|
| 318 | endif
|
---|
| 319 |
|
---|
| 320 | nvrr=0
|
---|
| 321 | do i=1,nat
|
---|
| 322 |
|
---|
| 323 | nln=nln+1
|
---|
| 324 |
|
---|
| 325 | read (lunlib,'(a4,3(1x,i2,a1,a3,d9.3),d7.4,i4,4i4)',
|
---|
[bd2278d] | 326 | & end=3,err=3)
|
---|
| 327 | & nmath(i),icl(1),fix(1),nm(1),blath(i),icl(2),fix(2),nm(2),ba,
|
---|
| 328 | & icl(3),fix(3),nm(3),to,cgath(i),ity,iow,(ibd(j),j=1,mxbd)
|
---|
[e40e335] | 329 |
|
---|
| 330 | if (ity.le.0.or.ity.gt.mxtyat) goto 6
|
---|
| 331 | ityath(i)=ity
|
---|
| 332 |
|
---|
| 333 | jow=abs(iow)
|
---|
| 334 |
|
---|
| 335 | if (res(:3).eq.'ace'.and.i.eq.1) then ! exception from following check
|
---|
| 336 | iexcp = 1
|
---|
| 337 | else
|
---|
| 338 | iexcp = 0
|
---|
| 339 | endif
|
---|
| 340 |
|
---|
| 341 | if (iexcp.eq.0.and.i.le.jow) then
|
---|
| 342 | if (i.eq.jow) then
|
---|
[38d77eb] | 343 | write(logString,'(5a)') ' redres> atom ',nmath(i),' of ',
|
---|
[bd2278d] | 344 | & resl,' cannot preceed itself '
|
---|
[e40e335] | 345 | else
|
---|
[38d77eb] | 346 | write (logString, '(5a,i4)')
|
---|
| 347 | & ' redres> atom ',nmath(i),' of ',
|
---|
[bd2278d] | 348 | & resl,' should be placed AFTER atom #',jow
|
---|
[e40e335] | 349 | endif
|
---|
| 350 | goto 5
|
---|
| 351 | endif
|
---|
| 352 |
|
---|
| 353 | iowath(i)=jow
|
---|
| 354 | iyowath(i)=sign(1,iow)
|
---|
[bd2278d] | 355 | ! ____________________________________ check order & find number of bonds
|
---|
| 356 | ! (bonds closing ring must be last !)
|
---|
[e40e335] | 357 | ib1=abs(ibd(1))
|
---|
| 358 | ib2=abs(ibd(2))
|
---|
| 359 | ib3=abs(ibd(3))
|
---|
| 360 |
|
---|
| 361 | if (ib1.eq.i.or.ib2.eq.i.or.ib3.eq.i) goto 4
|
---|
| 362 |
|
---|
| 363 | if (ib1.eq.0) then ! no bond to following
|
---|
| 364 | if (ib2.ne.0.or.ib3.ne.0) goto 4
|
---|
| 365 | nbdath(i)=0
|
---|
| 366 | else
|
---|
| 367 | if (ib1.eq.jow) goto 4
|
---|
| 368 | if (ib2.eq.0) then
|
---|
| 369 | if (ib3.ne.0) goto 4
|
---|
| 370 | nbdath(i)=1
|
---|
| 371 | else
|
---|
| 372 | if ( ib2.eq.jow.or.ib2.eq.ib1.or.
|
---|
[bd2278d] | 373 | & (ib2.gt.i.and.ib2.lt.ib1) ) goto 4
|
---|
[e40e335] | 374 | if (ib3.eq.0) then
|
---|
| 375 | nbdath(i)=2
|
---|
| 376 | else
|
---|
| 377 | if (ib3.eq.jow.or.ib3.eq.ib1.or.ib3.eq.ib2.or.
|
---|
[bd2278d] | 378 | & (ib3.gt.i.and.(ib3.lt.ib1.or.ib3.lt.ib2)) ) goto 4
|
---|
[e40e335] | 379 | nbdath(i)=3
|
---|
| 380 | endif
|
---|
| 381 | endif
|
---|
| 382 | endif
|
---|
| 383 |
|
---|
| 384 | do j=1,mxbd
|
---|
| 385 | ibdath(j,i)=abs(ibd(j))
|
---|
| 386 | iybdath(j,i)=sign(1,ibd(j))
|
---|
| 387 | enddo
|
---|
| 388 |
|
---|
| 389 | baath(i)=ba*cdr ! convert angles into 'radians'
|
---|
| 390 | toath(i)=to*cdr
|
---|
| 391 |
|
---|
[bd2278d] | 392 | ! ______________________________ internal degrees of freedom
|
---|
[e40e335] | 393 | do j=1,3
|
---|
| 394 | if (fix(j).ne.blnk) then
|
---|
| 395 | nvrr=nvrr+1
|
---|
| 396 |
|
---|
| 397 | if (nvrr.gt.mxvrh) then
|
---|
[38d77eb] | 398 | write (logString, '(a,i5)')
|
---|
| 399 | & ' redres> number of variables > ',
|
---|
[bd2278d] | 400 | & mxvrh
|
---|
[e40e335] | 401 | close(lunlib)
|
---|
| 402 | stop
|
---|
| 403 | endif
|
---|
| 404 |
|
---|
| 405 | ic=icl(j)
|
---|
| 406 |
|
---|
| 407 | if ( ic.le.0
|
---|
[bd2278d] | 408 | & .or.(j.eq.3.and.ic.gt.mxtyto) ! dihedral
|
---|
| 409 | & .or.(j.eq.2.and.ic.gt.mxtyba) ! bond angle
|
---|
| 410 | & .or.(j.eq.1.and.ic.gt.mxtybl) ) goto 7 ! b. length
|
---|
[e40e335] | 411 |
|
---|
| 412 | ityvrh(nvrr)=j
|
---|
| 413 | iclvrh(nvrr)=ic
|
---|
| 414 | iatvrh(nvrr)=i
|
---|
| 415 | nmvrh(nvrr)=nm(j)
|
---|
| 416 |
|
---|
| 417 | endif
|
---|
| 418 |
|
---|
| 419 | enddo
|
---|
| 420 | enddo ! ... atoms
|
---|
| 421 |
|
---|
| 422 | return
|
---|
| 423 | endif
|
---|
| 424 |
|
---|
| 425 | goto 1
|
---|
| 426 |
|
---|
[bd2278d] | 427 | ! ____________________________________________________________ ERRORS
|
---|
[38d77eb] | 428 | 2 write (logString, '(4a)') ' redres> residue >',resl,
|
---|
| 429 | & '< NOT FOUND in ',
|
---|
[bd2278d] | 430 | &reslib(1:iendst(reslib))
|
---|
[e40e335] | 431 | close(lunlib)
|
---|
| 432 | stop
|
---|
| 433 |
|
---|
[38d77eb] | 434 | 3 write (logString, '(a,i4,2a)') ' redres> ERROR reading line No. ',
|
---|
| 435 | & nln,
|
---|
| 436 | & ' in ',reslib(1:iendst(reslib))
|
---|
[e40e335] | 437 | close(lunlib)
|
---|
| 438 | stop
|
---|
| 439 |
|
---|
[38d77eb] | 440 | 4 write (logString, '(4a)')
|
---|
| 441 | & ' redres> Incorrect order of bonds for atom ',
|
---|
[bd2278d] | 442 | & nmath(i),' of ',resl
|
---|
[e40e335] | 443 |
|
---|
[38d77eb] | 444 | 5 write (logString, '(8x,2a)') '... must correct ',
|
---|
[bd2278d] | 445 | & reslib(1:iendst(reslib))
|
---|
[e40e335] | 446 | close(lunlib)
|
---|
| 447 | stop
|
---|
| 448 |
|
---|
[38d77eb] | 449 | 6 write (logString, '(a,i2,4a)') ' redres> unknown type :',ity,
|
---|
[bd2278d] | 450 | & ': for atom ',nmath(i),' in residue ',resl
|
---|
[e40e335] | 451 | close(lunlib)
|
---|
| 452 | stop
|
---|
| 453 |
|
---|
[38d77eb] | 454 | 7 write (logString, '(a,i2,4a)') ' redres> unknown class :',ic,
|
---|
[bd2278d] | 455 | & ': for variable ',nm(j),' in residue ',resl
|
---|
[e40e335] | 456 | close(lunlib)
|
---|
| 457 | stop
|
---|
| 458 |
|
---|
| 459 | end
|
---|
| 460 |
|
---|