Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
[unres.git] / source / unres / src_CSA / parmread.F
1       subroutine parmread
2 C
3 C Read the parameters of the probability distributions of the virtual-bond
4 C valence angles and the side chains and energy parameters.
5 C
6 C Important! Energy-term weights ARE NOT read here; they are read from the
7 C main input file instead, because NO defaults have yet been set for these
8 C parameters.
9 C
10       implicit real*8 (a-h,o-z)
11       include 'DIMENSIONS'
12 #ifdef MPI
13       include "mpif.h"
14       integer IERROR
15 #endif
16       include 'COMMON.IOUNITS'
17       include 'COMMON.CHAIN'
18       include 'COMMON.INTERACT'
19       include 'COMMON.GEO'
20       include 'COMMON.LOCAL'
21       include 'COMMON.TORSION'
22       include 'COMMON.SCCOR'
23       include 'COMMON.SCROT'
24       include 'COMMON.FFIELD'
25       include 'COMMON.NAMES'
26       include 'COMMON.SBRIDGE'
27       include 'COMMON.MD_'
28       include 'COMMON.SETUP'
29       character*1 t1,t2,t3
30       character*1 onelett(4) /"G","A","P","D"/
31       logical lprint,LaTeX
32       dimension blower(3,3,maxlob)
33       dimension b(13)
34       character*3 lancuch,ucase
35 C
36 C For printing parameters after they are read set the following in the UNRES
37 C C-shell script:
38 C
39 C setenv PRINT_PARM YES
40 C
41 C To print parameters in LaTeX format rather than as ASCII tables:
42 C
43 C setenv LATEX YES
44 C
45       call getenv_loc("PRINT_PARM",lancuch)
46       lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
47       call getenv_loc("LATEX",lancuch)
48       LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
49 C
50       dwa16=2.0d0**(1.0d0/6.0d0)
51       itypro=20
52 C Assign virtual-bond length
53       vbl=3.8D0
54       vblinv=1.0D0/vbl
55       vblinv2=vblinv*vblinv
56 c
57 c Read the virtual-bond parameters, masses, and moments of inertia
58 c and Stokes' radii of the peptide group and side chains
59 c
60 #ifdef CRYST_BOND
61       read (ibond,*) vbldp0,akp,mp,ip,pstok
62       do i=1,ntyp
63         nbondterm(i)=1
64         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
65         dsc(i) = vbldsc0(1,i)
66         if (i.eq.10) then
67           dsc_inv(i)=0.0D0
68         else
69           dsc_inv(i)=1.0D0/dsc(i)
70         endif
71       enddo
72 #else
73       read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
74       do i=1,ntyp
75        read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
76      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
77         dsc(i) = vbldsc0(1,i)
78         if (i.eq.10) then
79           dsc_inv(i)=0.0D0
80         else
81           dsc_inv(i)=1.0D0/dsc(i)
82         endif
83       enddo
84 #endif
85       if (lprint) then
86         write(iout,'(/a/)')"Dynamic constants of the interaction sites:"
87         write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass',
88      &   'inertia','Pstok'
89         write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok
90         do i=1,ntyp
91           write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
92      &      vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i)
93           do j=2,nbondterm(i)
94             write (iout,'(13x,3f10.5)')
95      &        vbldsc0(j,i),aksc(j,i),abond0(j,i)
96           enddo
97         enddo
98       endif
99 #ifdef CRYST_THETA
100 C
101 C Read the parameters of the probability distribution/energy expression 
102 C of the virtual-bond valence angles theta
103 C
104       do i=1,ntyp
105         read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
106      &    (bthet(j,i),j=1,2)
107         read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
108         read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
109         read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
110         sigc0(i)=sigc0(i)**2
111       enddo
112       close (ithep)
113       if (lprint) then
114       if (.not.LaTeX) then
115         write (iout,'(a)') 
116      &    'Parameters of the virtual-bond valence angles:'
117         write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
118      & '    ATHETA0   ','         A1   ','        A2    ',
119      & '        B1    ','         B2   '        
120         do i=1,ntyp
121           write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
122      &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
123         enddo
124         write (iout,'(/a/9x,5a/79(1h-))') 
125      & 'Parameters of the expression for sigma(theta_c):',
126      & '     ALPH0    ','      ALPH1   ','     ALPH2    ',
127      & '     ALPH3    ','    SIGMA0C   '        
128         do i=1,ntyp
129           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
130      &      (polthet(j,i),j=0,3),sigc0(i) 
131         enddo
132         write (iout,'(/a/9x,5a/79(1h-))') 
133      & 'Parameters of the second gaussian:',
134      & '    THETA0    ','     SIGMA0   ','        G1    ',
135      & '        G2    ','         G3   '        
136         do i=1,ntyp
137           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
138      &       sig0(i),(gthet(j,i),j=1,3)
139         enddo
140        else
141         write (iout,'(a)') 
142      &    'Parameters of the virtual-bond valence angles:'
143         write (iout,'(/a/9x,5a/79(1h-))') 
144      & 'Coefficients of expansion',
145      & '     theta0   ','    a1*10^2   ','   a2*10^2    ',
146      & '   b1*10^1    ','    b2*10^1   '        
147         do i=1,ntyp
148           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
149      &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
150         enddo
151         write (iout,'(/a/9x,5a/79(1h-))') 
152      & 'Parameters of the expression for sigma(theta_c):',
153      & ' alpha0       ','  alph1       ',' alph2        ',
154      & ' alhp3        ','   sigma0c    '        
155         do i=1,ntyp
156           write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
157      &      (polthet(j,i),j=0,3),sigc0(i) 
158         enddo
159         write (iout,'(/a/9x,5a/79(1h-))') 
160      & 'Parameters of the second gaussian:',
161      & '    theta0    ','  sigma0*10^2 ','      G1*10^-1',
162      & '        G2    ','   G3*10^1    '        
163         do i=1,ntyp
164           write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
165      &       100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
166         enddo
167       endif
168       endif
169 #else 
170
171 C Read the parameters of Utheta determined from ab initio surfaces
172 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
173 C
174       read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
175      &  ntheterm3,nsingle,ndouble
176       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
177       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
178       do i=1,maxthetyp
179         do j=1,maxthetyp
180           do k=1,maxthetyp
181             aa0thet(i,j,k)=0.0d0
182             do l=1,ntheterm
183               aathet(l,i,j,k)=0.0d0
184             enddo
185             do l=1,ntheterm2
186               do m=1,nsingle
187                 bbthet(m,l,i,j,k)=0.0d0
188                 ccthet(m,l,i,j,k)=0.0d0
189                 ddthet(m,l,i,j,k)=0.0d0
190                 eethet(m,l,i,j,k)=0.0d0
191               enddo
192             enddo
193             do l=1,ntheterm3
194               do m=1,ndouble
195                 do mm=1,ndouble
196                  ffthet(mm,m,l,i,j,k)=0.0d0
197                  ggthet(mm,m,l,i,j,k)=0.0d0
198                 enddo
199               enddo
200             enddo
201           enddo
202         enddo
203       enddo 
204       do i=1,nthetyp
205         do j=1,nthetyp
206           do k=1,nthetyp
207             read (ithep,'(3a)',end=111,err=111) res1,res2,res3
208             read (ithep,*,end=111,err=111) aa0thet(i,j,k)
209             read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
210             read (ithep,*,end=111,err=111)
211      &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
212      &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
213      &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
214      &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
215             read (ithep,*,end=111,err=111)
216      &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
217      &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
218      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
219           enddo
220         enddo
221       enddo
222 C
223 C For dummy ends assign glycine-type coefficients of theta-only terms; the
224 C coefficients of theta-and-gamma-dependent terms are zero.
225 C
226       do i=1,nthetyp
227         do j=1,nthetyp
228           do l=1,ntheterm
229             aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
230             aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
231           enddo
232           aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
233           aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
234         enddo
235         do l=1,ntheterm
236           aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
237         enddo
238         aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
239       enddo
240 C
241 C Control printout of the coefficients of virtual-bond-angle potentials
242 C
243       if (lprint) then
244         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
245         do i=1,nthetyp+1
246           do j=1,nthetyp+1
247             do k=1,nthetyp+1
248               write (iout,'(//4a)') 
249      &         'Type ',onelett(i),onelett(j),onelett(k) 
250               write (iout,'(//a,10x,a)') " l","a[l]"
251               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
252               write (iout,'(i2,1pe15.5)')
253      &           (l,aathet(l,i,j,k),l=1,ntheterm)
254             do l=1,ntheterm2
255               write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))') 
256      &          "b",l,"c",l,"d",l,"e",l
257               do m=1,nsingle
258                 write (iout,'(i2,4(1pe15.5))') m,
259      &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
260      &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
261               enddo
262             enddo
263             do l=1,ntheterm3
264               write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))')
265      &          "f+",l,"f-",l,"g+",l,"g-",l
266               do m=2,ndouble
267                 do n=1,m-1
268                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
269      &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
270      &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
271                 enddo
272               enddo
273             enddo
274           enddo
275         enddo
276       enddo
277       call flush(iout)
278       endif
279       write (2,*) "Start reading THETA_PDB"
280       do i=1,ntyp
281         read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
282      &    (bthet(j,i),j=1,2)
283         read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
284         read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
285         read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
286         sigc0(i)=sigc0(i)**2
287       write (2,*) "End reading THETA_PDB"
288       enddo
289       close (ithep_pdb)
290 #endif
291       close(ithep)
292 #ifdef CRYST_SC
293 C
294 C Read the parameters of the probability distribution/energy expression
295 C of the side chains.
296 C
297       do i=1,ntyp
298         read (irotam,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
299         if (i.eq.10) then
300           dsc_inv(i)=0.0D0
301         else
302           dsc_inv(i)=1.0D0/dsc(i)
303         endif
304         if (i.ne.10) then
305         do j=1,nlob(i)
306           do k=1,3
307             do l=1,3
308               blower(l,k,j)=0.0D0
309             enddo
310           enddo
311         enddo  
312         bsc(1,i)=0.0D0
313         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
314      &    ((blower(k,l,1),l=1,k),k=1,3)
315         do j=2,nlob(i)
316           read (irotam,*,end=112,err=112) bsc(j,i)
317           read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
318      &                                 ((blower(k,l,j),l=1,k),k=1,3)
319         enddo
320         do j=1,nlob(i)
321           do k=1,3
322             do l=1,k
323               akl=0.0D0
324               do m=1,3
325                 akl=akl+blower(k,m,j)*blower(l,m,j)
326               enddo
327               gaussc(k,l,j,i)=akl
328               gaussc(l,k,j,i)=akl
329             enddo
330           enddo 
331         enddo
332         endif
333       enddo
334       close (irotam)
335       if (lprint) then
336         write (iout,'(/a)') 'Parameters of side-chain local geometry'
337         do i=1,ntyp
338           nlobi=nlob(i)
339           if (nlobi.gt.0) then
340             if (LaTeX) then
341               write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
342      &         ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
343                write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
344      &                             'log h',(bsc(j,i),j=1,nlobi)
345                write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
346      &        'x',((censc(k,j,i),k=1,3),j=1,nlobi)
347               do k=1,3
348                 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
349      &                 ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
350               enddo
351             else
352               write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
353               write (iout,'(a,f10.4,4(16x,f10.4))')
354      &                             'Center  ',(bsc(j,i),j=1,nlobi)
355               write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
356      &           j=1,nlobi)
357               write (iout,'(a)')
358             endif
359           endif
360         enddo
361       endif
362 #else
363
364 C Read scrot parameters for potentials determined from all-atom AM1 calculations
365 C added by Urszula Kozlowska 07/11/2007
366 C
367       do i=1,ntyp
368         read (irotam,*,end=112,err=112) 
369        if (i.eq.10) then 
370          read (irotam,*,end=112,err=112) 
371        else
372          do j=1,65
373            read(irotam,*,end=112,err=112) sc_parmin(j,i)
374          enddo  
375        endif
376       enddo
377 C
378 C Read the parameters of the probability distribution/energy expression
379 C of the side chains.
380 C
381       do i=1,ntyp
382         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
383         if (i.eq.10) then
384           dsc_inv(i)=0.0D0
385         else
386           dsc_inv(i)=1.0D0/dsc(i)
387         endif
388         if (i.ne.10) then
389         do j=1,nlob(i)
390           do k=1,3
391             do l=1,3
392               blower(l,k,j)=0.0D0
393             enddo
394           enddo
395         enddo  
396         bsc(1,i)=0.0D0
397         read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
398      &    ((blower(k,l,1),l=1,k),k=1,3)
399         do j=2,nlob(i)
400           read (irotam_pdb,*,end=112,err=112) bsc(j,i)
401           read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
402      &                                 ((blower(k,l,j),l=1,k),k=1,3)
403         enddo
404         do j=1,nlob(i)
405           do k=1,3
406             do l=1,k
407               akl=0.0D0
408               do m=1,3
409                 akl=akl+blower(k,m,j)*blower(l,m,j)
410               enddo
411               gaussc(k,l,j,i)=akl
412               gaussc(l,k,j,i)=akl
413             enddo
414           enddo 
415         enddo
416         endif
417       enddo
418       close (irotam_pdb)
419 #endif
420       close(irotam)
421
422 #ifdef CRYST_TOR
423 C
424 C Read torsional parameters in old format
425 C
426       read (itorp,*,end=113,err=113) ntortyp,nterm_old
427       if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
428       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
429       do i=1,ntortyp
430         do j=1,ntortyp
431           read (itorp,'(a)')
432           do k=1,nterm_old
433             read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i) 
434           enddo
435         enddo
436       enddo
437       close (itorp)
438       if (lprint) then
439         write (iout,'(/a/)') 'Torsional constants:'
440         do i=1,ntortyp
441           do j=1,ntortyp
442             write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
443             write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
444           enddo
445         enddo
446       endif
447 #else
448 C
449 C Read torsional parameters
450 C
451       read (itorp,*,end=113,err=113) ntortyp
452       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
453 c      write (iout,*) 'ntortyp',ntortyp
454       do i=1,ntortyp
455         do j=1,ntortyp
456           read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
457           v0ij=0.0d0
458           si=-1.0d0
459           do k=1,nterm(i,j)
460             read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) 
461             v0ij=v0ij+si*v1(k,i,j)
462             si=-si
463           enddo
464           do k=1,nlor(i,j)
465             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
466      &        vlor2(k,i,j),vlor3(k,i,j) 
467             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
468           enddo
469           v0(i,j)=v0ij
470         enddo
471       enddo
472       close (itorp)
473       if (lprint) then
474         write (iout,'(/a/)') 'Torsional constants:'
475         do i=1,ntortyp
476           do j=1,ntortyp
477             write (iout,*) 'ityp',i,' jtyp',j
478             write (iout,*) 'Fourier constants'
479             do k=1,nterm(i,j)
480               write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
481             enddo
482             write (iout,*) 'Lorenz constants'
483             do k=1,nlor(i,j)
484               write (iout,'(3(1pe15.5))') 
485      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
486             enddo
487           enddo
488         enddo
489       endif
490 C
491 C 6/23/01 Read parameters for double torsionals
492 C
493       do i=1,ntortyp
494         do j=1,ntortyp
495           do k=1,ntortyp
496             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
497             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
498      &        .or. t3.ne.onelett(k)) then
499               write (iout,*) "Error in double torsional parameter file",
500      &         i,j,k,t1,t2,t3
501 #ifdef MPI
502               call MPI_Finalize(Ierror)
503 #endif
504                stop "Error in double torsional parameter file"
505             endif
506             read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
507      &         ntermd_2(i,j,k)
508             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
509      &         ntermd_1(i,j,k))
510             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
511      &         ntermd_1(i,j,k))
512             read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
513      &         ntermd_1(i,j,k))
514             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
515      &         ntermd_1(i,j,k))
516             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
517      &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
518      &         m=1,l-1),l=1,ntermd_2(i,j,k))
519           enddo
520         enddo
521       enddo
522       if (lprint) then
523       write (iout,*) 
524       write (iout,*) 'Constants for double torsionals'
525       do i=1,ntortyp
526         do j=1,ntortyp 
527           do k=1,ntortyp
528             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
529      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
530             write (iout,*)
531             write (iout,*) 'Single angles:'
532             do l=1,ntermd_1(i,j,k)
533               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
534      &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
535      &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
536             enddo
537             write (iout,*)
538             write (iout,*) 'Pairs of angles:'
539             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
540             do l=1,ntermd_2(i,j,k)
541               write (iout,'(i5,20f10.5)') 
542      &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
543             enddo
544             write (iout,*)
545             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
546             do l=1,ntermd_2(i,j,k)
547               write (iout,'(i5,20f10.5)') 
548      &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
549             enddo
550             write (iout,*)
551           enddo
552         enddo
553       enddo
554       endif
555 #endif
556 C
557 C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
558 C         correlation energies.
559 C
560       read (isccor,*,end=119,err=119) nterm_sccor
561       do i=1,20
562         do j=1,20
563           read (isccor,'(a)')
564           do k=1,nterm_sccor
565             read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
566      &        v2sccor(k,i,j) 
567           enddo
568         enddo
569       enddo
570       close (isccor)
571       if (lprint) then
572         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
573         do i=1,20
574           do j=1,20
575             write (iout,*) 'ityp',i,' jtyp',j
576             do k=1,nterm_sccor
577               write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
578             enddo
579           enddo
580         enddo
581       endif
582 C
583 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
584 C         interaction energy of the Gly, Ala, and Pro prototypes.
585 C
586       if (lprint) then
587         write (iout,*)
588         write (iout,*) "Coefficients of the cumulants"
589       endif
590       read (ifourier,*) nloctyp
591       do i=1,nloctyp
592         read (ifourier,*,end=115,err=115)
593         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
594         if (lprint) then
595         write (iout,*) 'Type',i
596         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
597         endif
598         B1(1,i)  = b(3)
599         B1(2,i)  = b(5)
600 c        b1(1,i)=0.0d0
601 c        b1(2,i)=0.0d0
602         B1tilde(1,i) = b(3)
603         B1tilde(2,i) =-b(5) 
604 c        b1tilde(1,i)=0.0d0
605 c        b1tilde(2,i)=0.0d0
606         B2(1,i)  = b(2)
607         B2(2,i)  = b(4)
608 c        b2(1,i)=0.0d0
609 c        b2(2,i)=0.0d0
610         CC(1,1,i)= b(7)
611         CC(2,2,i)=-b(7)
612         CC(2,1,i)= b(9)
613         CC(1,2,i)= b(9)
614 c        CC(1,1,i)=0.0d0
615 c        CC(2,2,i)=0.0d0
616 c        CC(2,1,i)=0.0d0
617 c        CC(1,2,i)=0.0d0
618         Ctilde(1,1,i)=b(7)
619         Ctilde(1,2,i)=b(9)
620         Ctilde(2,1,i)=-b(9)
621         Ctilde(2,2,i)=b(7)
622 c        Ctilde(1,1,i)=0.0d0
623 c        Ctilde(1,2,i)=0.0d0
624 c        Ctilde(2,1,i)=0.0d0
625 c        Ctilde(2,2,i)=0.0d0
626         DD(1,1,i)= b(6)
627         DD(2,2,i)=-b(6)
628         DD(2,1,i)= b(8)
629         DD(1,2,i)= b(8)
630 c        DD(1,1,i)=0.0d0
631 c        DD(2,2,i)=0.0d0
632 c        DD(2,1,i)=0.0d0
633 c        DD(1,2,i)=0.0d0
634         Dtilde(1,1,i)=b(6)
635         Dtilde(1,2,i)=b(8)
636         Dtilde(2,1,i)=-b(8)
637         Dtilde(2,2,i)=b(6)
638 c        Dtilde(1,1,i)=0.0d0
639 c        Dtilde(1,2,i)=0.0d0
640 c        Dtilde(2,1,i)=0.0d0
641 c        Dtilde(2,2,i)=0.0d0
642         EE(1,1,i)= b(10)+b(11)
643         EE(2,2,i)=-b(10)+b(11)
644         EE(2,1,i)= b(12)-b(13)
645         EE(1,2,i)= b(12)+b(13)
646 c        ee(1,1,i)=1.0d0
647 c        ee(2,2,i)=1.0d0
648 c        ee(2,1,i)=0.0d0
649 c        ee(1,2,i)=0.0d0
650 c        ee(2,1,i)=ee(1,2,i)
651       enddo
652       if (lprint) then
653       do i=1,nloctyp
654         write (iout,*) 'Type',i
655         write (iout,*) 'B1'
656         write(iout,*) B1(1,i),B1(2,i)
657         write (iout,*) 'B2'
658         write(iout,*) B2(1,i),B2(2,i)
659         write (iout,*) 'CC'
660         do j=1,2
661           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
662         enddo
663         write(iout,*) 'DD'
664         do j=1,2
665           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
666         enddo
667         write(iout,*) 'EE'
668         do j=1,2
669           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
670         enddo
671       enddo
672       endif
673
674 C Read electrostatic-interaction parameters
675 C
676       if (lprint) then
677         write (iout,*)
678         write (iout,'(/a)') 'Electrostatic interaction constants:'
679         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)') 
680      &            'IT','JT','APP','BPP','AEL6','AEL3'
681       endif
682       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
683       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
684       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
685       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
686       close (ielep)
687       do i=1,2
688         do j=1,2
689         rri=rpp(i,j)**6
690         app (i,j)=epp(i,j)*rri*rri 
691         bpp (i,j)=-2.0D0*epp(i,j)*rri
692         ael6(i,j)=elpp6(i,j)*4.2D0**6
693         ael3(i,j)=elpp3(i,j)*4.2D0**3
694         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
695      &                    ael6(i,j),ael3(i,j)
696         enddo
697       enddo
698 C
699 C Read side-chain interaction parameters.
700 C
701       read (isidep,*,end=117,err=117) ipot,expon
702       if (ipot.lt.1 .or. ipot.gt.5) then
703         write (iout,'(2a)') 'Error while reading SC interaction',
704      &               'potential file - unknown potential type.'
705 #ifdef MPI
706         call MPI_Finalize(Ierror)
707 #endif
708         stop
709       endif
710       expon2=expon/2
711       if(me.eq.king)
712      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
713      & ', exponents are ',expon,2*expon 
714       goto (10,20,30,30,40) ipot
715 C----------------------- LJ potential ---------------------------------
716    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
717      &   (sigma0(i),i=1,ntyp)
718       if (lprint) then
719         write (iout,'(/a/)') 'Parameters of the LJ potential:'
720         write (iout,'(a/)') 'The epsilon array:'
721         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
722         write (iout,'(/a)') 'One-body parameters:'
723         write (iout,'(a,4x,a)') 'residue','sigma'
724         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
725       endif
726       goto 50
727 C----------------------- LJK potential --------------------------------
728    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
729      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
730       if (lprint) then
731         write (iout,'(/a/)') 'Parameters of the LJK potential:'
732         write (iout,'(a/)') 'The epsilon array:'
733         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
734         write (iout,'(/a)') 'One-body parameters:'
735         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
736         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
737      &        i=1,ntyp)
738       endif
739       goto 50
740 C---------------------- GB or BP potential -----------------------------
741    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
742      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
743      &  (alp(i),i=1,ntyp)
744 C For the GB potential convert sigma'**2 into chi'
745       if (ipot.eq.4) then
746         do i=1,ntyp
747           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
748         enddo
749       endif
750       if (lprint) then
751         write (iout,'(/a/)') 'Parameters of the BP potential:'
752         write (iout,'(a/)') 'The epsilon array:'
753         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
754         write (iout,'(/a)') 'One-body parameters:'
755         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
756      &       '    chip  ','    alph  '
757         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
758      &                     chip(i),alp(i),i=1,ntyp)
759       endif
760       goto 50
761 C--------------------- GBV potential -----------------------------------
762    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
763      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
764      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
765       if (lprint) then
766         write (iout,'(/a/)') 'Parameters of the GBV potential:'
767         write (iout,'(a/)') 'The epsilon array:'
768         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
769         write (iout,'(/a)') 'One-body parameters:'
770         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
771      &      's||/s_|_^2','    chip  ','    alph  '
772         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
773      &           sigii(i),chip(i),alp(i),i=1,ntyp)
774       endif
775    50 continue
776       close (isidep)
777 C-----------------------------------------------------------------------
778 C Calculate the "working" parameters of SC interactions.
779       do i=2,ntyp
780         do j=1,i-1
781           eps(i,j)=eps(j,i)
782         enddo
783       enddo
784       do i=1,ntyp
785         do j=i,ntyp
786           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
787           sigma(j,i)=sigma(i,j)
788           rs0(i,j)=dwa16*sigma(i,j)
789           rs0(j,i)=rs0(i,j)
790         enddo
791       enddo
792       if (lprint) write (iout,'(/a/10x,7a/72(1h-))') 
793      & 'Working parameters of the SC interactions:',
794      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
795      & '  chi1   ','   chi2   ' 
796       do i=1,ntyp
797         do j=i,ntyp
798           epsij=eps(i,j)
799           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
800             rrij=sigma(i,j)
801           else
802             rrij=rr0(i)+rr0(j)
803           endif
804           r0(i,j)=rrij
805           r0(j,i)=rrij
806           rrij=rrij**expon
807           epsij=eps(i,j)
808           sigeps=dsign(1.0D0,epsij)
809           epsij=dabs(epsij)
810           aa(i,j)=epsij*rrij*rrij
811           bb(i,j)=-sigeps*epsij*rrij
812           aa(j,i)=aa(i,j)
813           bb(j,i)=bb(i,j)
814           if (ipot.gt.2) then
815             sigt1sq=sigma0(i)**2
816             sigt2sq=sigma0(j)**2
817             sigii1=sigii(i)
818             sigii2=sigii(j)
819             ratsig1=sigt2sq/sigt1sq
820             ratsig2=1.0D0/ratsig1
821             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
822             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
823             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
824           else
825             rsum_max=sigma(i,j)
826           endif
827 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
828             sigmaii(i,j)=rsum_max
829             sigmaii(j,i)=rsum_max 
830 c         else
831 c           sigmaii(i,j)=r0(i,j)
832 c           sigmaii(j,i)=r0(i,j)
833 c         endif
834 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
835           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
836             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
837             augm(i,j)=epsij*r_augm**(2*expon)
838 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
839             augm(j,i)=augm(i,j)
840           else
841             augm(i,j)=0.0D0
842             augm(j,i)=0.0D0
843           endif
844           if (lprint) then
845             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
846      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
847      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
848           endif
849         enddo
850       enddo
851 #ifdef OLDSCP
852 C
853 C Define the SC-p interaction constants (hard-coded; old style)
854 C
855       do i=1,20
856 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
857 C helix formation)
858 c       aad(i,1)=0.3D0*4.0D0**12
859 C Following line for constants currently implemented
860 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
861         aad(i,1)=1.5D0*4.0D0**12
862 c       aad(i,1)=0.17D0*5.6D0**12
863         aad(i,2)=aad(i,1)
864 C "Soft" SC-p repulsion
865         bad(i,1)=0.0D0
866 C Following line for constants currently implemented
867 c       aad(i,1)=0.3D0*4.0D0**6
868 C "Hard" SC-p repulsion
869         bad(i,1)=3.0D0*4.0D0**6
870 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
871         bad(i,2)=bad(i,1)
872 c       aad(i,1)=0.0D0
873 c       aad(i,2)=0.0D0
874 c       bad(i,1)=1228.8D0
875 c       bad(i,2)=1228.8D0
876       enddo
877 #else
878 C
879 C 8/9/01 Read the SC-p interaction constants from file
880 C
881       do i=1,ntyp
882         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
883       enddo
884       do i=1,ntyp
885         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
886         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
887         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
888         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
889       enddo
890
891       if (lprint) then
892         write (iout,*) "Parameters of SC-p interactions:"
893         do i=1,20
894           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
895      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
896         enddo
897       endif
898 #endif
899 C
900 C Define the constants of the disulfide bridge
901 C
902       ebr=-5.50D0
903 c
904 c Old arbitrary potential - commented out.
905 c
906 c      dbr= 4.20D0
907 c      fbr= 3.30D0
908 c
909 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
910 c energy surface of diethyl disulfide.
911 c A. Liwo and U. Kozlowska, 11/24/03
912 c
913       D0CM = 3.78d0
914       AKCM = 15.1d0
915       AKTH = 11.0d0
916       AKCT = 12.0d0
917       V1SS =-1.08d0
918       V2SS = 7.61d0
919       V3SS = 13.7d0
920 c      akcm=0.0d0
921 c      akth=0.0d0
922 c      akct=0.0d0
923 c      v1ss=0.0d0
924 c      v2ss=0.0d0
925 c      v3ss=0.0d0
926       
927       if(me.eq.king) then
928       write (iout,'(/a)') "Disulfide bridge parameters:"
929       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
930       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
931       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
932       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
933      &  ' v3ss:',v3ss
934       endif
935       return
936   111 write (iout,*) "Error reading bending energy parameters."
937       goto 999
938   112 write (iout,*) "Error reading rotamer energy parameters."
939       goto 999
940   113 write (iout,*) "Error reading torsional energy parameters."
941       goto 999
942   114 write (iout,*) "Error reading double torsional energy parameters."
943       goto 999
944   115 write (iout,*) 
945      &  "Error reading cumulant (multibody energy) parameters."
946       goto 999
947   116 write (iout,*) "Error reading electrostatic energy parameters."
948       goto 999
949   117 write (iout,*) "Error reading side chain interaction parameters."
950       goto 999
951   118 write (iout,*) "Error reading SCp interaction parameters."
952       goto 999
953   119 write (iout,*) "Error reading SCCOR parameters"
954   999 continue
955 #ifdef MPI
956       call MPI_Finalize(Ierror)
957 #endif
958       stop
959       return
960       end
961
962
963       subroutine getenv_loc(var, val)
964       character(*) var, val
965
966 #ifdef WINIFL
967       character(2000) line
968       external ilen
969
970       open (196,file='env',status='old',readonly,shared)
971       iread=0
972 c      write(*,*)'looking for ',var
973 10    read(196,*,err=11,end=11)line
974       iread=index(line,var)
975 c      write(*,*)iread,' ',var,' ',line
976       if (iread.eq.0) go to 10 
977 c      write(*,*)'---> ',line
978 11    continue
979       if(iread.eq.0) then
980 c       write(*,*)'CHUJ'
981        val=''
982       else
983        iread=iread+ilen(var)+1
984        read (line(iread:),*,err=12,end=12) val
985 c       write(*,*)'OK: ',var,' = ',val
986       endif
987       close(196)
988       return
989 12    val=''
990       close(196)
991 #elif (defined CRAY)
992       integer lennam,lenval,ierror
993 c
994 c        getenv using a POSIX call, useful on the T3D
995 c        Sept 1996, comment out error check on advice of H. Pritchard
996 c
997       lennam = len(var)
998       if(lennam.le.0) stop '--error calling getenv--'
999       call pxfgetenv(var,lennam,val,lenval,ierror)
1000 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1001 #else
1002       call getenv(var,val)
1003 #endif
1004
1005       return
1006       end