| [bd2278d] | 1 | !**************************************************************
|
|---|
| 2 | !
|
|---|
| 3 | ! This file contains the subroutines: setmvs,fndbrn
|
|---|
| 4 | !
|
|---|
| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 6 | ! Shura Hayryan, Chin-Ku
|
|---|
| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 8 | ! Jan H. Meinke, Sandipan Mohanty
|
|---|
| 9 | !
|
|---|
| 10 | ! **************************************************************
|
|---|
| [e40e335] | 11 |
|
|---|
| 12 |
|
|---|
| 13 | subroutine setmvs(nml)
|
|---|
| 14 |
|
|---|
| [bd2278d] | 15 | ! ......................................................................
|
|---|
| 16 | ! PURPOSE: 1. ORDER variables according to rules:
|
|---|
| 17 | ! variables with same base: 1st comes TORSION (can be only
|
|---|
| 18 | ! one with this base, since PHASE a. assumed to be FIXED),
|
|---|
| 19 | ! after this, for atoms branching from this base:
|
|---|
| 20 | ! for a b.angle & b.length with common primary moving
|
|---|
| 21 | ! atom=branch atom - b.angle comes 1st
|
|---|
| 22 | !
|
|---|
| 23 | ! iorvr(i), i=i_fivr_ml,i_lavr_ml -> indices of ordered var.
|
|---|
| 24 | !
|
|---|
| 25 | ! 2. define NON-OVERLAPPING moving sets of atoms in molecule
|
|---|
| 26 | ! 'nml' related to local variables
|
|---|
| 27 | !
|
|---|
| 28 | ! nmsml(i_ml) - number of moving sets per molecule
|
|---|
| 29 | ! imsvr1(i_vr),imsvr2() - indices of 1st/last m.s for var. 'i_vr'
|
|---|
| 30 | ! in 'latms1' & 'latms2'
|
|---|
| 31 | ! latms1(i_ms),latms2() - range of atoms of i-th m.s
|
|---|
| 32 | !
|
|---|
| 33 | ! 3. define indices of next-following variables for each var.,
|
|---|
| 34 | ! which complete its physical moving set ('added' variables)
|
|---|
| 35 | !
|
|---|
| 36 | ! nadml(i_ml) - number of 'added' var.s per molecule
|
|---|
| 37 | ! iadvr1(i_vr),iadvr2() - indices of 1st/last 'added' var. for
|
|---|
| 38 | ! var. 'i_vr' in 'ladvr'
|
|---|
| 39 | ! ladvr() - indices of 'added' variables
|
|---|
| 40 | !
|
|---|
| 41 | ! 4. define index of corresponding variable for each atom
|
|---|
| 42 | !
|
|---|
| 43 | ! ! routine must be called successively for molecules 1 -> ntlml
|
|---|
| 44 | !
|
|---|
| 45 | ! CALLS: fndbrn, nursvr
|
|---|
| 46 | ! ......................................................................
|
|---|
| [e40e335] | 47 |
|
|---|
| 48 | include 'INCL.H'
|
|---|
| [cb47b9c] | 49 | ! ID of molecule
|
|---|
| 50 | integer nml
|
|---|
| [e40e335] | 51 |
|
|---|
| [cb47b9c] | 52 | integer nursvr
|
|---|
| [e40e335] | 53 |
|
|---|
| [cb47b9c] | 54 | logical bb
|
|---|
| 55 | integer mxh, lvw1h, lvw2h, l1h, l2h
|
|---|
| [e40e335] | 56 | parameter (mxh=10)
|
|---|
| 57 | dimension lvw1h(mxh),lvw2h(mxh),l1h(mxh),l2h(mxh)
|
|---|
| 58 |
|
|---|
| [cb47b9c] | 59 | integer ifivr, i, i1, ia, ib, ic, ifirs, ifiat, ko, ilaat, ii,
|
|---|
| 60 | & ilars, ilavr, io, ir, irg1, is, it, iv, j, k, j1, jns,
|
|---|
| 61 | & j2, j1s, ja, jb, jv, jo, l, i2, irg2, n, nad, nms,
|
|---|
| 62 | & ntlvr
|
|---|
| [e40e335] | 63 |
|
|---|
| 64 | ntlvr=nvrml(nml)
|
|---|
| 65 |
|
|---|
| 66 | if (nml.eq.1) then
|
|---|
| 67 | imsml1(1)=1
|
|---|
| 68 | nms=0
|
|---|
| 69 | iadml1(1)=1
|
|---|
| 70 | nad=0
|
|---|
| 71 | else
|
|---|
| 72 | imsml1(nml)=imsml1(nml-1)+nmsml(nml-1)
|
|---|
| 73 | nms=imsml1(nml)-1
|
|---|
| 74 | iadml1(nml)=iadml1(nml-1)+nadml(nml-1)
|
|---|
| 75 | nad=iadml1(nml)-1
|
|---|
| 76 | endif
|
|---|
| 77 |
|
|---|
| 78 | if (ntlvr.eq.0) then
|
|---|
| [38d77eb] | 79 | write (logString, '(a,i4)')
|
|---|
| [bd2278d] | 80 | & ' setmvs> No variables defined in molecule #',nml
|
|---|
| [e40e335] | 81 | nmsml(nml)=0
|
|---|
| 82 | nadml(nml)=0
|
|---|
| 83 | return
|
|---|
| 84 | endif
|
|---|
| [bd2278d] | 85 | ! _________________ Take index of primary atom for each variable
|
|---|
| 86 | ! (i.e. index of atom moved by variable) to
|
|---|
| 87 | ! sort variables, handling variables with same base:
|
|---|
| 88 | ! modify indices to obtain appropriate order
|
|---|
| [e40e335] | 89 |
|
|---|
| 90 | ifirs=irsml1(nml)
|
|---|
| 91 | ilars=irsml2(nml)
|
|---|
| 92 |
|
|---|
| 93 | ifivr=ivrml1(nml)
|
|---|
| 94 | ilavr=ifivr+ntlvr-1
|
|---|
| 95 | ifiat=iatrs1(ifirs)
|
|---|
| 96 | ilaat=iatrs2(ilars)
|
|---|
| 97 |
|
|---|
| 98 | do n=ifirs,ilars ! ______________________ Residues
|
|---|
| 99 | ib=ivrrs1(n)
|
|---|
| 100 | do i=ib,ib+nvrrs(n)-1 ! _________________ Variables
|
|---|
| 101 | ia=iatvr(i)
|
|---|
| 102 | io=iowat(ia) ! ('ia' cannot be 1st atom of 'nml')
|
|---|
| 103 | it=ityvr(i)
|
|---|
| 104 | if (it.eq.3) then ! torsion
|
|---|
| 105 | do j=1,nbdat(io)
|
|---|
| 106 | ii=ibdat(j,io)
|
|---|
| 107 | if (iowat(ii).eq.io) ia=min(ia,ii)
|
|---|
| 108 | enddo
|
|---|
| 109 | iadvr1(i)=ia*10
|
|---|
| 110 | elseif (it.eq.2) then ! bond angle
|
|---|
| 111 | iadvr1(i)=ia*10+1
|
|---|
| 112 | elseif (it.eq.1) then ! bond length
|
|---|
| 113 | iadvr1(i)=ia*10+2
|
|---|
| 114 | endif
|
|---|
| 115 | iorvr(i)=i ! (initialize for sorting)
|
|---|
| 116 | enddo ! ... Variables
|
|---|
| 117 | enddo ! ... Residues
|
|---|
| [bd2278d] | 118 | ! ___________________________________ Sort variables in ascending order
|
|---|
| 119 | ! (i.e. from start of molecule/base of branches)
|
|---|
| 120 | ! array 'iorvr' gives indices of (1st,2nd, ... ,n-th) variables;
|
|---|
| 121 | ! as can be found in arrays for variables (example: ityvr(iorvr())
|
|---|
| [e40e335] | 122 | k=ilavr
|
|---|
| 123 | l=ifivr+ntlvr/2
|
|---|
| 124 | ii=ifivr-1
|
|---|
| 125 | 1 if (l.gt.ifivr) then
|
|---|
| 126 | l=l-1
|
|---|
| 127 | io=iorvr(l)
|
|---|
| 128 | n=iadvr1(io)
|
|---|
| 129 | else
|
|---|
| 130 | io=iorvr(k)
|
|---|
| 131 | n=iadvr1(io)
|
|---|
| 132 | iorvr(k)=iorvr(ifivr)
|
|---|
| 133 | k=k-1
|
|---|
| 134 | if (k.eq.ifivr) then
|
|---|
| 135 | iorvr(k)=io
|
|---|
| 136 | goto 2
|
|---|
| 137 | endif
|
|---|
| 138 | endif
|
|---|
| 139 | i=l
|
|---|
| 140 | j=l+l-ii
|
|---|
| 141 | do while (j.le.k)
|
|---|
| [4e219a3] | 142 | ! if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
|
|---|
| 143 | if (j.lt.k) then
|
|---|
| 144 | if (iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) then
|
|---|
| 145 | j = j + 1
|
|---|
| 146 | end if
|
|---|
| 147 | end if
|
|---|
| [e40e335] | 148 | if (n.lt.iadvr1(iorvr(j))) then
|
|---|
| 149 | iorvr(i)=iorvr(j)
|
|---|
| 150 | i=j
|
|---|
| 151 | j=j+j-ii
|
|---|
| 152 | else
|
|---|
| 153 | j=k+1
|
|---|
| 154 | endif
|
|---|
| 155 | enddo
|
|---|
| 156 | iorvr(i)=io
|
|---|
| 157 | goto 1
|
|---|
| [bd2278d] | 158 | ! ______________________________ Find non-overlapping ranges of atoms (moving
|
|---|
| 159 | ! sets) for each variable
|
|---|
| [e40e335] | 160 | 2 nms=imsml1(nml)-1
|
|---|
| 161 |
|
|---|
| 162 | do io=ifivr,ilavr ! _____ Loop over variables in 'ascendent' order
|
|---|
| 163 | iv=iorvr(io)
|
|---|
| 164 | ir=nursvr(iv) ! residue for variable 'iv'
|
|---|
| 165 | ia=iatvr(iv) ! primary mov. atom
|
|---|
| 166 | ib=iowat(ia) ! base
|
|---|
| [bd2278d] | 167 | ! __________________________ First, determine complete mov. set for 'iv'
|
|---|
| [e40e335] | 168 | it=ityvr(iv)
|
|---|
| 169 | if (it.eq.3) then ! torsion
|
|---|
| 170 | i1=0
|
|---|
| 171 | do i=1,nbdat(ib)
|
|---|
| 172 | j=ibdat(i,ib)
|
|---|
| 173 | if (iowat(j).eq.ib) then ! excl. ring
|
|---|
| 174 | call fndbrn(nml,ir,j,k,irg1,irg2,bb)
|
|---|
| 175 | if (bb) k=ilaat
|
|---|
| 176 | if (i1.ne.0) then ! combine ranges
|
|---|
| 177 | if (j.gt.(i2+1).or.k.lt.(i1-1)) then
|
|---|
| [38d77eb] | 178 | write (logString, '(3a,/,2a,i4,a,i3)')
|
|---|
| [bd2278d] | 179 | & ' setmvs> Cannot combine disjunct ranges of atom',
|
|---|
| 180 | & ' indices for torsion ',nmvr(iv),' in residue ',
|
|---|
| 181 | & seq(ir),ir,' of molecule # ',nml
|
|---|
| [e40e335] | 182 | stop
|
|---|
| 183 | else
|
|---|
| 184 | if (j.lt.i1) i1=j
|
|---|
| 185 | if (k.gt.i2) i2=k
|
|---|
| 186 | endif
|
|---|
| 187 | else
|
|---|
| 188 | i1=j
|
|---|
| 189 | i2=k
|
|---|
| 190 | endif
|
|---|
| 191 | endif
|
|---|
| 192 | enddo
|
|---|
| 193 | elseif (it.eq.2.or.it.eq.1) then ! b. angle, b. length
|
|---|
| 194 | i1=ia
|
|---|
| 195 | call fndbrn(nml,ir,i1,i2,irg1,irg2,bb)
|
|---|
| 196 | if (bb) i2=ilaat
|
|---|
| 197 | endif
|
|---|
| 198 |
|
|---|
| 199 | if ((nms+1).gt.mxms) then
|
|---|
| [38d77eb] | 200 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
|
|---|
| [bd2278d] | 201 | & ': Number of moving sets > ',mxms
|
|---|
| [e40e335] | 202 | stop
|
|---|
| 203 | endif
|
|---|
| 204 |
|
|---|
| 205 | imsvr1(iv)=nms+1 ! index of 1st
|
|---|
| 206 | imsvr2(iv)=nms+1 ! & last m.s for var. 'iv'
|
|---|
| 207 |
|
|---|
| [bd2278d] | 208 | ! ______________ Next, exclude overlaps between mov. set for 'iv' and the
|
|---|
| 209 | ! m.s. for 'previous' variables by reducing/splitting those
|
|---|
| [e40e335] | 210 |
|
|---|
| 211 | do jo=ifivr,io-1 ! prev. variables ...
|
|---|
| 212 | jv=iorvr(jo)
|
|---|
| 213 |
|
|---|
| 214 | j1s=imsvr1(jv) ! index of 1st m.s. for 'jv'
|
|---|
| 215 | jns=imsvr2(jv)-j1s+1 ! # of m.s. for 'jv'
|
|---|
| 216 |
|
|---|
| 217 | j=j1s
|
|---|
| 218 | do while (j.lt.(j1s+jns)) ! while there are m.s. for 'jv'
|
|---|
| 219 | j1=latms1(j) ! 1st &
|
|---|
| 220 | j2=latms2(j) ! last atom of m.s. 'j'
|
|---|
| 221 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
|
|---|
| 222 | ja=0
|
|---|
| 223 | if (i1.gt.j1) then
|
|---|
| 224 | if (i2.gt.j2) goto 6
|
|---|
| 225 | ja=1
|
|---|
| 226 | latms2(j)=i1-1
|
|---|
| 227 | endif
|
|---|
| 228 | if (i2.lt.j2) then
|
|---|
| 229 | if (i1.lt.j1) goto 6
|
|---|
| 230 | if (ja.gt.0) then ! +1 moving set
|
|---|
| 231 | nms=nms+1
|
|---|
| 232 | if (nms.gt.mxms) then
|
|---|
| [38d77eb] | 233 | write (logString, '(a,i4,a,i5)')
|
|---|
| 234 | & ' setmvs> Molecule # ',
|
|---|
| [bd2278d] | 235 | & nml,': Number of moving sets > ',mxms
|
|---|
| [e40e335] | 236 | stop
|
|---|
| 237 | endif
|
|---|
| 238 | jns=jns+1
|
|---|
| 239 | do k=nms,j+2,-1 ! shift ranges of m.s.
|
|---|
| 240 | latms1(k)=latms1(k-1)
|
|---|
| 241 | latms2(k)=latms2(k-1)
|
|---|
| 242 | enddo
|
|---|
| 243 | do ko=jo+1,io
|
|---|
| 244 | k=iorvr(ko)
|
|---|
| 245 | imsvr1(k)=imsvr1(k)+1
|
|---|
| 246 | imsvr2(k)=imsvr2(k)+1
|
|---|
| 247 | enddo
|
|---|
| 248 | latms2(j+1)=j2
|
|---|
| 249 | endif
|
|---|
| 250 | latms1(j+ja)=i2+1
|
|---|
| 251 | ja=ja+1
|
|---|
| 252 | endif
|
|---|
| 253 | if (ja.eq.0) then ! -1 moving set
|
|---|
| 254 | nms=nms-1
|
|---|
| 255 | jns=jns-1
|
|---|
| 256 | do k=j,nms
|
|---|
| 257 | latms1(k)=latms1(k+1)
|
|---|
| 258 | latms2(k)=latms2(k+1)
|
|---|
| 259 | enddo
|
|---|
| 260 | do ko=jo+1,io
|
|---|
| 261 | k=iorvr(ko)
|
|---|
| 262 | imsvr1(k)=imsvr1(k)-1
|
|---|
| 263 | imsvr2(k)=imsvr2(k)-1
|
|---|
| 264 | enddo
|
|---|
| 265 | else
|
|---|
| 266 | j=j+ja
|
|---|
| 267 | endif
|
|---|
| 268 | else ! No overlap
|
|---|
| 269 | j=j+1
|
|---|
| 270 | endif
|
|---|
| 271 | enddo ! mov. sets for 'jv'
|
|---|
| 272 | imsvr2(jv)=j1s+jns-1
|
|---|
| 273 |
|
|---|
| 274 | enddo ! prev. variables
|
|---|
| [bd2278d] | 275 | ! _______________________________ Finally, add moving set for 'iv'
|
|---|
| [e40e335] | 276 | nms=nms+1
|
|---|
| 277 | latms1(nms)=i1
|
|---|
| 278 | latms2(nms)=i2
|
|---|
| 279 | enddo ! variables
|
|---|
| 280 | nmsml(nml)=nms-imsml1(nml)+1
|
|---|
| [bd2278d] | 281 | ! _____________________________ Determine index of moving set for each atom
|
|---|
| [e40e335] | 282 | do ia=ifiat,ilaat
|
|---|
| 283 | ixmsat(ia)=0
|
|---|
| 284 | enddo
|
|---|
| 285 | do is=imsml1(nml),nms
|
|---|
| 286 | do ia=latms1(is),latms2(is)
|
|---|
| 287 | ixmsat(ia)=is
|
|---|
| 288 | enddo
|
|---|
| 289 | enddo
|
|---|
| [bd2278d] | 290 | ! _____________________________ Determine indices of variables which moving
|
|---|
| 291 | ! set sets have to be added (=are related) to
|
|---|
| 292 | ! those of a given variable
|
|---|
| [e40e335] | 293 |
|
|---|
| 294 | i=iorvr(ifivr) ! initialize index of CURRENT var.
|
|---|
| 295 | ii=imsvr1(i) ! -"- index of its 1st m.s
|
|---|
| 296 |
|
|---|
| 297 | do io=ifivr,ilavr-1 ! ________ loop over variables
|
|---|
| 298 |
|
|---|
| 299 | ic=i ! save index of CURRENT var.
|
|---|
| 300 | ia=iatvr(i) ! ist primar.mv.atom
|
|---|
| 301 | ib=iowat(ia) ! its base
|
|---|
| 302 | it=ityvr(i) ! its type
|
|---|
| 303 | is=ii ! index of its 1st m.s
|
|---|
| 304 |
|
|---|
| 305 | n=nad+1
|
|---|
| 306 | iadvr1(i)=n ! # of its 1st 'added' var.
|
|---|
| 307 |
|
|---|
| 308 | i=iorvr(io+1) ! index of next-in-order var.
|
|---|
| 309 | ii=imsvr1(i) ! index of its 1st m.s
|
|---|
| 310 |
|
|---|
| 311 | do jo=io+1,ilavr ! ______ over following-in-order var.
|
|---|
| 312 | j=iorvr(jo) ! index of var.
|
|---|
| 313 | ja=iatvr(j) ! its prim.mv.at
|
|---|
| 314 | jb=iowat(ja) ! its base
|
|---|
| 315 |
|
|---|
| [bd2278d] | 316 | ! _______________ current var. is torsion & shares base with var. 'j'
|
|---|
| [e40e335] | 317 | if (it.eq.3.and.jb.eq.ib) then
|
|---|
| 318 | do k=n,nad ! ? has this branch been registered before ?
|
|---|
| 319 | if (iatvr(ladvr(k)).eq.ja) goto 3
|
|---|
| 320 | enddo
|
|---|
| 321 | nad=nad+1
|
|---|
| 322 | if (nad.gt.mxvr) then
|
|---|
| [38d77eb] | 323 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',
|
|---|
| 324 | & nml,
|
|---|
| [bd2278d] | 325 | & ': Number of added variables > ',mxvr
|
|---|
| [e40e335] | 326 | stop
|
|---|
| 327 | endif
|
|---|
| 328 | ladvr(nad)=j ! save index of 'added' variable
|
|---|
| 329 | endif
|
|---|
| 330 |
|
|---|
| 331 | 3 if (is.lt.ii) then ! _____ current var. has any m.s:
|
|---|
| 332 | do k=is,ii-1 ! ? base of var. 'j' within m.s ?
|
|---|
| 333 | if (latms1(k).le.jb.and.jb.le.latms2(k)) then
|
|---|
| 334 | do l=n,nad
|
|---|
| 335 | if (iatvr(ladvr(l)).eq.ja) goto 4
|
|---|
| 336 | enddo
|
|---|
| 337 | nad=nad+1
|
|---|
| 338 | if (nad.gt.mxvr) then
|
|---|
| [38d77eb] | 339 | write (logString, '(a,i4,a,i5)')
|
|---|
| 340 | & ' setmvs> Molecule # ',nml,
|
|---|
| [bd2278d] | 341 | & ': Number of added variables > ',mxvr
|
|---|
| [e40e335] | 342 | stop
|
|---|
| 343 | endif
|
|---|
| 344 | ladvr(nad)=j
|
|---|
| 345 | endif
|
|---|
| 346 | 4 enddo
|
|---|
| 347 | else ! _____ current var. has no m.s:
|
|---|
| 348 | if (ja.eq.ia) then ! ? share prim.mv.at with var. 'j' ?
|
|---|
| 349 | do k=n,nad
|
|---|
| 350 | if (iatvr(ladvr(k)).eq.ja) goto 5
|
|---|
| 351 | enddo
|
|---|
| 352 | nad=nad+1
|
|---|
| 353 | if (nad.gt.mxvr) then
|
|---|
| [38d77eb] | 354 | write (logString, '(a,i4,a,i5)') ' setmvs> Molecule # ',
|
|---|
| 355 | & nml,
|
|---|
| [bd2278d] | 356 | & ': Number of added variables > ',mxvr
|
|---|
| [e40e335] | 357 | stop
|
|---|
| 358 | endif
|
|---|
| 359 | ladvr(nad)=j
|
|---|
| 360 | endif
|
|---|
| 361 | endif
|
|---|
| 362 | 5 enddo ! ... following-in-order variables
|
|---|
| 363 | iadvr2(ic)=nad ! last 'added' var. for current var.
|
|---|
| 364 | enddo ! ... variables
|
|---|
| 365 |
|
|---|
| 366 | iadvr1(i)=nad+1 ! don't forget last variable
|
|---|
| 367 | iadvr2(i)=nad
|
|---|
| 368 |
|
|---|
| 369 | nadml(nml)=nad-iadml1(nml)+1
|
|---|
| [bd2278d] | 370 | ! _____________________________________ Summary
|
|---|
| 371 | ! do io=ilavr,ifivr,-1
|
|---|
| 372 | ! iv=iorvr(io)
|
|---|
| 373 | ! ib=iowat(iatvr(iv))
|
|---|
| 374 | ! i1s=imsvr1(iv)
|
|---|
| 375 | ! i2s=imsvr2(iv)
|
|---|
| 376 | ! if (i1s.le.i2s) then
|
|---|
| 377 | ! do i=i1s,i2s
|
|---|
| 378 | ! i1=latms1(i)
|
|---|
| 379 | ! i2=latms2(i)
|
|---|
| 380 | ! if (i.eq.i1s) then
|
|---|
| [38d77eb] | 381 | ! write (logString, '(a,i3,7a,i4,3a,i4,a)') 'res # ',nursvr(iv),
|
|---|
| [bd2278d] | 382 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' atoms= ',
|
|---|
| 383 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
|
|---|
| 384 | ! else
|
|---|
| [38d77eb] | 385 | ! write (logString, '(39x,2a,i4,3a,i4,a)')
|
|---|
| [bd2278d] | 386 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
|
|---|
| 387 | ! endif
|
|---|
| 388 | ! enddo
|
|---|
| 389 | ! else
|
|---|
| [38d77eb] | 390 | ! write (logString, '(a,i3,5a)') 'res # ',nursvr(iv),
|
|---|
| [bd2278d] | 391 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' No atoms'
|
|---|
| 392 | ! endif
|
|---|
| 393 | ! i1a=iadvr1(iv)
|
|---|
| 394 | ! i2a=iadvr2(iv)
|
|---|
| 395 | ! if (i1a.le.i2a) then
|
|---|
| [38d77eb] | 396 | ! write (logString, '(a,30(1x,a))') ' Depending variables:',
|
|---|
| [bd2278d] | 397 | ! # (nmvr(ladvr(i)),i=i1a,i2a)
|
|---|
| 398 | ! else
|
|---|
| [38d77eb] | 399 | ! write (logString, '(a)') ' No dep. variables'
|
|---|
| [bd2278d] | 400 | ! endif
|
|---|
| 401 | ! enddo
|
|---|
| 402 | ! _____________________________________ Summary - End
|
|---|
| [e40e335] | 403 |
|
|---|
| 404 | return
|
|---|
| 405 |
|
|---|
| [38d77eb] | 406 | 6 write (logString, '(a,i4,/,2(a,i5),a)')
|
|---|
| [bd2278d] | 407 | & ' setmvs> Error in atom numbering of molecule # ',nml,
|
|---|
| 408 | & ': atom ranges for variables # ',iv,' and # ',jv,
|
|---|
| 409 | & ' overlap only PARTLY'
|
|---|
| [e40e335] | 410 | stop
|
|---|
| 411 |
|
|---|
| 412 | end
|
|---|
| [bd2278d] | 413 | ! *******************************************************
|
|---|
| [e40e335] | 414 | subroutine fndbrn(nml,nrs,ifirg,ilarg,irg1,irg2,bb)
|
|---|
| 415 |
|
|---|
| [bd2278d] | 416 | ! .........................................................
|
|---|
| 417 | ! PURPOSE: determine range [ifirg,ilarg] of atom indices
|
|---|
| 418 | ! for branch starting from atom 'ifirg' of residue
|
|---|
| 419 | ! 'nrs' in molecule 'nml'
|
|---|
| 420 | ! OUTPUT: BB - .t. if 'ifirg' is a backbone atom
|
|---|
| 421 | ! IRG1 & IRG2 - atom indices of ring-closing bond,
|
|---|
| 422 | ! if 'ifirg' is INSIDE a ring, but NOT
|
|---|
| 423 | ! its 1st atom ( in 'multiple' rings
|
|---|
| 424 | ! only LAST closing bond is given !)
|
|---|
| 425 | !
|
|---|
| 426 | ! CALLS: none
|
|---|
| 427 | !
|
|---|
| 428 | ! .........................................................
|
|---|
| [e40e335] | 429 |
|
|---|
| 430 | include 'INCL.H'
|
|---|
| 431 |
|
|---|
| [cb47b9c] | 432 | integer nml, nrs, ifirg, ilarg, irg1, irg2
|
|---|
| 433 |
|
|---|
| [e40e335] | 434 | logical bb
|
|---|
| [cb47b9c] | 435 | integer ibd
|
|---|
| [e40e335] | 436 | dimension ibd(4)
|
|---|
| 437 |
|
|---|
| [cb47b9c] | 438 | integer i, ib, ila, ifi, il, ixt, k, j, jb
|
|---|
| 439 |
|
|---|
| [e40e335] | 440 | ilarg=ifirg
|
|---|
| 441 |
|
|---|
| 442 | bb=.false.
|
|---|
| 443 | irg1=0
|
|---|
| 444 |
|
|---|
| 445 | ifi=iatrs1(nrs)
|
|---|
| 446 | ila=iatrs2(nrs)
|
|---|
| 447 | ixt=ixatrs(nrs)
|
|---|
| 448 |
|
|---|
| 449 | if (ifirg.eq.ifi) then ! = 1st mainchain atom
|
|---|
| 450 | bb=.true.
|
|---|
| 451 | if (nrs.ne.irsml1(nml)) then
|
|---|
| 452 | ilarg=ila
|
|---|
| 453 | else ! 1st residue of 'nml'
|
|---|
| 454 |
|
|---|
| 455 | ibd(1)=iowat(ifirg)
|
|---|
| 456 | ibd(2)=ibdat(1,ifirg)
|
|---|
| 457 | ibd(3)=ibdat(2,ifirg)
|
|---|
| 458 | ibd(4)=ibdat(3,ifirg)
|
|---|
| 459 |
|
|---|
| 460 | il=0
|
|---|
| 461 | do i=1,nbdat(ifirg)+1
|
|---|
| 462 | ib=ibd(i)
|
|---|
| 463 | if (ib.gt.il.and.iowat(ib).eq.ifirg) il=ib
|
|---|
| 464 | enddo
|
|---|
| 465 | if (il.gt.0) ilarg=il-1
|
|---|
| 466 | endif
|
|---|
| 467 | else
|
|---|
| 468 | if (ifirg.eq.ixt) bb=.true.
|
|---|
| 469 | do i=1,nbdat(ifirg) ! ______________ check bonds
|
|---|
| 470 | ib=ibdat(i,ifirg)
|
|---|
| 471 | if (iowat(ib).eq.ifirg) then ! branch
|
|---|
| 472 | do j=ib,ila
|
|---|
| 473 | if (j.gt.ib.and.iowat(j).lt.ib) goto 1
|
|---|
| 474 | if (j.eq.ixt) bb=.true.
|
|---|
| 475 | do k=1,nbdat(j)
|
|---|
| 476 | jb=ibdat(k,j)
|
|---|
| 477 | if (jb.lt.ifirg) then ! ring
|
|---|
| 478 | irg1=j
|
|---|
| 479 | irg2=jb
|
|---|
| 480 | endif
|
|---|
| 481 | enddo
|
|---|
| 482 | ilarg=j
|
|---|
| 483 | enddo ! ... branch atoms
|
|---|
| 484 | elseif (ib.lt.ifirg) then ! ring
|
|---|
| 485 | irg1=ifirg
|
|---|
| 486 | irg2=ib
|
|---|
| 487 | endif
|
|---|
| 488 | 1 enddo ! ... bonds
|
|---|
| 489 | endif
|
|---|
| 490 |
|
|---|
| 491 | return
|
|---|
| 492 | end
|
|---|
| 493 |
|
|---|
