zmiana do DiL
[unres.git] / source / unres / src_MD / 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       enddo
288       write (2,*) "End reading THETA_PDB"
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         censc(1,1,-i)=censc(1,1,i)
316         censc(2,1,-i)=censc(2,1,i)
317         censc(3,1,-i)=-censc(3,1,i)
318         
319         do j=2,nlob(i)
320           read (irotam,*,end=112,err=112) bsc(j,i)
321           read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
322      &                                 ((blower(k,l,j),l=1,k),k=1,3)
323         censc(1,j,-i)=censc(1,j,i)
324         censc(2,j,-i)=censc(2,j,i)
325         censc(3,j,-i)=-censc(3,j,i)
326 C BSC is amplitude of Gaussian
327         enddo
328         do j=1,nlob(i)
329           do k=1,3
330             do l=1,k
331               akl=0.0D0
332               do m=1,3
333                 akl=akl+blower(k,m,j)*blower(l,m,j)
334               enddo
335               gaussc(k,l,j,i)=akl
336               gaussc(l,k,j,i)=akl
337               if (((k.eq.3).and.(l.ne.3))
338      &        .or.((l.eq.3).and.(k.ne.3))) then
339                 gaussc(k,l,j,-i)=-akl
340                 gaussc(l,k,j,-i)=-akl
341               else
342                 gaussc(k,l,j,-i)=akl
343                 gaussc(l,k,j,-i)=akl
344               endif
345             enddo
346           enddo 
347         enddo
348         endif
349       enddo
350       close (irotam)
351       if (lprint) then
352         write (iout,'(/a)') 'Parameters of side-chain local geometry'
353         do i=1,ntyp
354           nlobi=nlob(i)
355           if (nlobi.gt.0) then
356             if (LaTeX) then
357               write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
358      &         ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
359                write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
360      &                             'log h',(bsc(j,i),j=1,nlobi)
361                write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
362      &        'x',((censc(k,j,i),k=1,3),j=1,nlobi)
363               do k=1,3
364                 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
365      &                 ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
366               enddo
367             else
368               write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
369               write (iout,'(a,f10.4,4(16x,f10.4))')
370      &                             'Center  ',(bsc(j,i),j=1,nlobi)
371               write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
372      &           j=1,nlobi)
373               write (iout,'(a)')
374             endif
375           endif
376         enddo
377       endif
378 #else
379
380 C Read scrot parameters for potentials determined from all-atom AM1 calculations
381 C added by Urszula Kozlowska 07/11/2007
382 C
383       do i=1,ntyp
384         read (irotam,*,end=112,err=112) 
385        if (i.eq.10) then 
386          read (irotam,*,end=112,err=112) 
387        else
388          do j=1,65
389            read(irotam,*,end=112,err=112) sc_parmin(j,i)
390          enddo  
391        endif
392       enddo
393 C
394 C Read the parameters of the probability distribution/energy expression
395 C of the side chains.
396 C
397       do i=1,ntyp
398         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
399         if (i.eq.10) then
400           dsc_inv(i)=0.0D0
401         else
402           dsc_inv(i)=1.0D0/dsc(i)
403         endif
404         if (i.ne.10) then
405         do j=1,nlob(i)
406           do k=1,3
407             do l=1,3
408               blower(l,k,j)=0.0D0
409             enddo
410           enddo
411         enddo  
412         bsc(1,i)=0.0D0
413         read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
414      &    ((blower(k,l,1),l=1,k),k=1,3)
415         do j=2,nlob(i)
416           read (irotam_pdb,*,end=112,err=112) bsc(j,i)
417           read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
418      &                                 ((blower(k,l,j),l=1,k),k=1,3)
419         enddo
420         do j=1,nlob(i)
421           do k=1,3
422             do l=1,k
423               akl=0.0D0
424               do m=1,3
425                 akl=akl+blower(k,m,j)*blower(l,m,j)
426               enddo
427               gaussc(k,l,j,i)=akl
428               gaussc(l,k,j,i)=akl
429             enddo
430           enddo 
431         enddo
432         endif
433       enddo
434       close (irotam_pdb)
435 #endif
436       close(irotam)
437
438 #ifdef CRYST_TOR
439 C
440 C Read torsional parameters in old format
441 C
442       read (itorp,*,end=113,err=113) ntortyp,nterm_old
443       if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
444       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
445       do i=1,ntortyp
446         do j=1,ntortyp
447           read (itorp,'(a)')
448           do k=1,nterm_old
449             read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i) 
450           enddo
451         enddo
452       enddo
453       close (itorp)
454       if (lprint) then
455         write (iout,'(/a/)') 'Torsional constants:'
456         do i=1,ntortyp
457           do j=1,ntortyp
458             write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
459             write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
460           enddo
461         enddo
462       endif
463 #else
464 C
465 C Read torsional parameters
466 C
467       read (itorp,*,end=113,err=113) ntortyp
468       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
469       do iblock=1,2
470       do i=-ntyp,-1
471        itortyp(i)=-itortyp(-i)
472       enddo
473       write (iout,*) 'ntortyp',ntortyp
474       do i=0,ntortyp-1
475         do j=-ntortyp+1,ntortyp-1
476           read (itorp,*,end=113,err=113) nterm(i,j,iblock),
477      &          nlor(i,j,iblock)
478           nterm(-i,-j,iblock)=nterm(i,j,iblock)
479           nlor(-i,-j,iblock)=nlor(i,j,iblock)
480           v0ij=0.0d0
481           si=-1.0d0
482           do k=1,nterm(i,j,iblock)
483             read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
484      &      v2(k,i,j,iblock) 
485             v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
486             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
487             v0ij=v0ij+si*v1(k,i,j,iblock)
488             si=-si
489          write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock)
490           enddo
491           do k=1,nlor(i,j,iblock)
492             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
493      &        vlor2(k,i,j),vlor3(k,i,j) 
494             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
495           enddo
496           v0(i,j,iblock)=v0ij
497           v0(-i,-j,iblock)=v0ij
498         enddo
499       enddo
500       enddo
501       close (itorp)
502       if (lprint) then
503         write (iout,'(/a/)') 'Torsional constants:'
504         do i=1,ntortyp
505           do j=1,ntortyp
506             write (iout,*) 'ityp',i,' jtyp',j
507             write (iout,*) 'Fourier constants'
508             do k=1,nterm(i,j,iblock)
509               write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
510      &        v2(k,i,j,iblock)
511             enddo
512             write (iout,*) 'Lorenz constants'
513             do k=1,nlor(i,j,iblock)
514               write (iout,'(3(1pe15.5))') 
515      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
516             enddo
517           enddo
518         enddo
519       endif
520 C
521 C 6/23/01 Read parameters for double torsionals
522 C
523       do i=1,ntortyp
524         do j=1,ntortyp
525           do k=1,ntortyp
526             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
527             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
528      &        .or. t3.ne.onelett(k)) then
529               write (iout,*) "Error in double torsional parameter file",
530      &         i,j,k,t1,t2,t3
531 #ifdef MPI
532               call MPI_Finalize(Ierror)
533 #endif
534                stop "Error in double torsional parameter file"
535             endif
536             read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
537      &         ntermd_2(i,j,k)
538             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
539      &         ntermd_1(i,j,k))
540             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
541      &         ntermd_1(i,j,k))
542             read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
543      &         ntermd_1(i,j,k))
544             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
545      &         ntermd_1(i,j,k))
546             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
547      &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
548      &         m=1,l-1),l=1,ntermd_2(i,j,k))
549           enddo
550         enddo
551       enddo
552       if (lprint) then
553       write (iout,*) 
554       write (iout,*) 'Constants for double torsionals'
555       do i=1,ntortyp
556         do j=1,ntortyp 
557           do k=1,ntortyp
558             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
559      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
560             write (iout,*)
561             write (iout,*) 'Single angles:'
562             do l=1,ntermd_1(i,j,k)
563               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
564      &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
565      &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
566             enddo
567             write (iout,*)
568             write (iout,*) 'Pairs of angles:'
569             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
570             do l=1,ntermd_2(i,j,k)
571               write (iout,'(i5,20f10.5)') 
572      &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
573             enddo
574             write (iout,*)
575             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
576             do l=1,ntermd_2(i,j,k)
577               write (iout,'(i5,20f10.5)') 
578      &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
579             enddo
580             write (iout,*)
581           enddo
582         enddo
583       enddo
584       endif
585 #endif
586 C Read of Side-chain backbone correlation parameters
587 C Modified 11 May 2012 by Adasko
588 CCC
589 C
590       read (isccor,*,end=113,err=113) nsccortyp
591 #ifdef SCCORPDB
592       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
593 #else
594       read (isccor,*,end=113,err=113) (isccortyp(i),i=-ntyp,ntyp)
595 #endif
596 c      write (iout,*) 'ntortyp',ntortyp
597       maxinter=3
598 cc maxinter is maximum interaction sites
599       do l=1,maxinter    
600       do i=1,nsccortyp
601         do j=1,nsccortyp
602           read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
603           v0ijsccor=0.0d0
604           si=-1.0d0
605   
606           do k=1,nterm_sccor(i,j)
607             read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
608      &    ,v2sccor(k,l,i,j) 
609             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
610             si=-si
611           enddo
612           do k=1,nlor_sccor(i,j)
613             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
614      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j) 
615             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
616      &(1+vlor3sccor(k,i,j)**2)
617           enddo
618           v0sccor(i,j)=v0ijsccor
619         enddo
620       enddo
621       enddo
622       close (isccor)
623       
624       if (lprint) then
625         write (iout,'(/a/)') 'Torsional constants:'
626         do i=1,nsccortyp
627           do j=1,nsccortyp
628             write (iout,*) 'ityp',i,' jtyp',j
629             write (iout,*) 'Fourier constants'
630             do k=1,nterm_sccor(i,j)
631       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
632             enddo
633             write (iout,*) 'Lorenz constants'
634             do k=1,nlor_sccor(i,j)
635               write (iout,'(3(1pe15.5))') 
636      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
637             enddo
638           enddo
639         enddo
640       endif
641 C
642 C
643 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
644 C         interaction energy of the Gly, Ala, and Pro prototypes.
645 C
646       if (lprint) then
647         write (iout,*)
648         write (iout,*) "Coefficients of the cumulants"
649       endif
650       read (ifourier,*) nloctyp
651       do i=0,nloctyp-1
652         read (ifourier,*,end=115,err=115)
653         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
654         if (lprint) then
655         write (iout,*) 'Type',i
656         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
657         endif
658         B1(1,i)  = b(3)
659         B1(2,i)  = b(5)
660         B1(1,-i) = b(3)
661         B1(2,-i) = -b(5)
662 c        b1(1,i)=0.0d0
663 c        b1(2,i)=0.0d0
664         B1tilde(1,i) = b(3)
665         B1tilde(2,i) =-b(5)
666         B1tilde(1,-i) =-b(3)
667         B1tilde(2,-i) =b(5) 
668 c        b1tilde(1,i)=0.0d0
669 c        b1tilde(2,i)=0.0d0
670         B2(1,i)  = b(2)
671         B2(2,i)  = b(4)
672         B2(1,-i)  =b(2)
673         B2(2,-i)  =-b(4)
674
675 c        b2(1,i)=0.0d0
676 c        b2(2,i)=0.0d0
677         CC(1,1,i)= b(7)
678         CC(2,2,i)=-b(7)
679         CC(2,1,i)= b(9)
680         CC(1,2,i)= b(9)
681         CC(1,1,-i)= b(7)
682         CC(2,2,-i)=-b(7)
683         CC(2,1,-i)=-b(9)
684         CC(1,2,-i)=-b(9)
685 c        CC(1,1,i)=0.0d0
686 c        CC(2,2,i)=0.0d0
687 c        CC(2,1,i)=0.0d0
688 c        CC(1,2,i)=0.0d0
689         Ctilde(1,1,i)=b(7)
690         Ctilde(1,2,i)=b(9)
691         Ctilde(2,1,i)=-b(9)
692         Ctilde(2,2,i)=b(7)
693         Ctilde(1,1,-i)=b(7)
694         Ctilde(1,2,-i)=-b(9)
695         Ctilde(2,1,-i)=b(9)
696         Ctilde(2,2,-i)=b(7)
697
698 c        Ctilde(1,1,i)=0.0d0
699 c        Ctilde(1,2,i)=0.0d0
700 c        Ctilde(2,1,i)=0.0d0
701 c        Ctilde(2,2,i)=0.0d0
702         DD(1,1,i)= b(6)
703         DD(2,2,i)=-b(6)
704         DD(2,1,i)= b(8)
705         DD(1,2,i)= b(8)
706         DD(1,1,-i)= b(6)
707         DD(2,2,-i)=-b(6)
708         DD(2,1,-i)=-b(8)
709         DD(1,2,-i)=-b(8)
710 c        DD(1,1,i)=0.0d0
711 c        DD(2,2,i)=0.0d0
712 c        DD(2,1,i)=0.0d0
713 c        DD(1,2,i)=0.0d0
714         Dtilde(1,1,i)=b(6)
715         Dtilde(1,2,i)=b(8)
716         Dtilde(2,1,i)=-b(8)
717         Dtilde(2,2,i)=b(6)
718         Dtilde(1,1,-i)=b(6)
719         Dtilde(1,2,-i)=-b(8)
720         Dtilde(2,1,-i)=b(8)
721         Dtilde(2,2,-i)=b(6)
722
723 c        Dtilde(1,1,i)=0.0d0
724 c        Dtilde(1,2,i)=0.0d0
725 c        Dtilde(2,1,i)=0.0d0
726 c        Dtilde(2,2,i)=0.0d0
727         EE(1,1,i)= b(10)+b(11)
728         EE(2,2,i)=-b(10)+b(11)
729         EE(2,1,i)= b(12)-b(13)
730         EE(1,2,i)= b(12)+b(13)
731         EE(1,1,-i)= b(10)+b(11)
732         EE(2,2,-i)=-b(10)+b(11)
733         EE(2,1,-i)=-b(12)+b(13)
734         EE(1,2,-i)=-b(12)-b(13)
735
736 c        ee(1,1,i)=1.0d0
737 c        ee(2,2,i)=1.0d0
738 c        ee(2,1,i)=0.0d0
739 c        ee(1,2,i)=0.0d0
740 c        ee(2,1,i)=ee(1,2,i)
741       enddo
742       if (lprint) then
743       do i=1,nloctyp
744         write (iout,*) 'Type',i
745         write (iout,*) 'B1'
746         write(iout,*) B1(1,i),B1(2,i)
747         write (iout,*) 'B2'
748         write(iout,*) B2(1,i),B2(2,i)
749         write (iout,*) 'CC'
750         do j=1,2
751           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
752         enddo
753         write(iout,*) 'DD'
754         do j=1,2
755           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
756         enddo
757         write(iout,*) 'EE'
758         do j=1,2
759           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
760         enddo
761       enddo
762       endif
763
764 C Read electrostatic-interaction parameters
765 C
766       if (lprint) then
767         write (iout,*)
768         write (iout,'(/a)') 'Electrostatic interaction constants:'
769         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)') 
770      &            'IT','JT','APP','BPP','AEL6','AEL3'
771       endif
772       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
773       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
774       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
775       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
776       close (ielep)
777       do i=1,2
778         do j=1,2
779         rri=rpp(i,j)**6
780         app (i,j)=epp(i,j)*rri*rri 
781         bpp (i,j)=-2.0D0*epp(i,j)*rri
782         ael6(i,j)=elpp6(i,j)*4.2D0**6
783         ael3(i,j)=elpp3(i,j)*4.2D0**3
784         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
785      &                    ael6(i,j),ael3(i,j)
786         enddo
787       enddo
788 C
789 C Read side-chain interaction parameters.
790 C
791       read (isidep,*,end=117,err=117) ipot,expon
792       if (ipot.lt.1 .or. ipot.gt.5) then
793         write (iout,'(2a)') 'Error while reading SC interaction',
794      &               'potential file - unknown potential type.'
795 #ifdef MPI
796         call MPI_Finalize(Ierror)
797 #endif
798         stop
799       endif
800       expon2=expon/2
801       if(me.eq.king)
802      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
803      & ', exponents are ',expon,2*expon 
804       goto (10,20,30,30,40) ipot
805 C----------------------- LJ potential ---------------------------------
806    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
807      &   (sigma0(i),i=1,ntyp)
808       if (lprint) then
809         write (iout,'(/a/)') 'Parameters of the LJ potential:'
810         write (iout,'(a/)') 'The epsilon array:'
811         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
812         write (iout,'(/a)') 'One-body parameters:'
813         write (iout,'(a,4x,a)') 'residue','sigma'
814         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
815       endif
816       goto 50
817 C----------------------- LJK potential --------------------------------
818    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
819      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
820       if (lprint) then
821         write (iout,'(/a/)') 'Parameters of the LJK potential:'
822         write (iout,'(a/)') 'The epsilon array:'
823         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
824         write (iout,'(/a)') 'One-body parameters:'
825         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
826         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
827      &        i=1,ntyp)
828       endif
829       goto 50
830 C---------------------- GB or BP potential -----------------------------
831    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
832      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
833      &  (alp(i),i=1,ntyp)
834 C For the GB potential convert sigma'**2 into chi'
835       if (ipot.eq.4) then
836         do i=1,ntyp
837           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
838         enddo
839       endif
840       if (lprint) then
841         write (iout,'(/a/)') 'Parameters of the BP potential:'
842         write (iout,'(a/)') 'The epsilon array:'
843         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
844         write (iout,'(/a)') 'One-body parameters:'
845         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
846      &       '    chip  ','    alph  '
847         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
848      &                     chip(i),alp(i),i=1,ntyp)
849       endif
850       goto 50
851 C--------------------- GBV potential -----------------------------------
852    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
853      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
854      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
855       if (lprint) then
856         write (iout,'(/a/)') 'Parameters of the GBV potential:'
857         write (iout,'(a/)') 'The epsilon array:'
858         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
859         write (iout,'(/a)') 'One-body parameters:'
860         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
861      &      's||/s_|_^2','    chip  ','    alph  '
862         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
863      &           sigii(i),chip(i),alp(i),i=1,ntyp)
864       endif
865    50 continue
866       close (isidep)
867 C-----------------------------------------------------------------------
868 C Calculate the "working" parameters of SC interactions.
869       do i=2,ntyp
870         do j=1,i-1
871           eps(i,j)=eps(j,i)
872         enddo
873       enddo
874       do i=1,ntyp
875         do j=i,ntyp
876           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
877           sigma(j,i)=sigma(i,j)
878           rs0(i,j)=dwa16*sigma(i,j)
879           rs0(j,i)=rs0(i,j)
880         enddo
881       enddo
882       if (lprint) write (iout,'(/a/10x,7a/72(1h-))') 
883      & 'Working parameters of the SC interactions:',
884      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
885      & '  chi1   ','   chi2   ' 
886       do i=1,ntyp
887         do j=i,ntyp
888           epsij=eps(i,j)
889           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
890             rrij=sigma(i,j)
891           else
892             rrij=rr0(i)+rr0(j)
893           endif
894           r0(i,j)=rrij
895           r0(j,i)=rrij
896           rrij=rrij**expon
897           epsij=eps(i,j)
898           sigeps=dsign(1.0D0,epsij)
899           epsij=dabs(epsij)
900           aa(i,j)=epsij*rrij*rrij
901           bb(i,j)=-sigeps*epsij*rrij
902           aa(j,i)=aa(i,j)
903           bb(j,i)=bb(i,j)
904           if (ipot.gt.2) then
905             sigt1sq=sigma0(i)**2
906             sigt2sq=sigma0(j)**2
907             sigii1=sigii(i)
908             sigii2=sigii(j)
909             ratsig1=sigt2sq/sigt1sq
910             ratsig2=1.0D0/ratsig1
911             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
912             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
913             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
914           else
915             rsum_max=sigma(i,j)
916           endif
917 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
918             sigmaii(i,j)=rsum_max
919             sigmaii(j,i)=rsum_max 
920 c         else
921 c           sigmaii(i,j)=r0(i,j)
922 c           sigmaii(j,i)=r0(i,j)
923 c         endif
924 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
925           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
926             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
927             augm(i,j)=epsij*r_augm**(2*expon)
928 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
929             augm(j,i)=augm(i,j)
930           else
931             augm(i,j)=0.0D0
932             augm(j,i)=0.0D0
933           endif
934           if (lprint) then
935             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
936      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
937      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
938           endif
939         enddo
940       enddo
941 #ifdef OLDSCP
942 C
943 C Define the SC-p interaction constants (hard-coded; old style)
944 C
945       do i=1,20
946 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
947 C helix formation)
948 c       aad(i,1)=0.3D0*4.0D0**12
949 C Following line for constants currently implemented
950 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
951         aad(i,1)=1.5D0*4.0D0**12
952 c       aad(i,1)=0.17D0*5.6D0**12
953         aad(i,2)=aad(i,1)
954 C "Soft" SC-p repulsion
955         bad(i,1)=0.0D0
956 C Following line for constants currently implemented
957 c       aad(i,1)=0.3D0*4.0D0**6
958 C "Hard" SC-p repulsion
959         bad(i,1)=3.0D0*4.0D0**6
960 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
961         bad(i,2)=bad(i,1)
962 c       aad(i,1)=0.0D0
963 c       aad(i,2)=0.0D0
964 c       bad(i,1)=1228.8D0
965 c       bad(i,2)=1228.8D0
966       enddo
967 #else
968 C
969 C 8/9/01 Read the SC-p interaction constants from file
970 C
971       do i=1,ntyp
972         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
973       enddo
974       do i=1,ntyp
975         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
976         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
977         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
978         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
979       enddo
980
981       if (lprint) then
982         write (iout,*) "Parameters of SC-p interactions:"
983         do i=1,20
984           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
985      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
986         enddo
987       endif
988 #endif
989 C
990 C Define the constants of the disulfide bridge
991 C
992       ebr=-5.50D0
993 c
994 c Old arbitrary potential - commented out.
995 c
996 c      dbr= 4.20D0
997 c      fbr= 3.30D0
998 c
999 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1000 c energy surface of diethyl disulfide.
1001 c A. Liwo and U. Kozlowska, 11/24/03
1002 c
1003       D0CM = 3.78d0
1004       AKCM = 15.1d0
1005       AKTH = 11.0d0
1006       AKCT = 12.0d0
1007       V1SS =-1.08d0
1008       V2SS = 7.61d0
1009       V3SS = 13.7d0
1010 c      akcm=0.0d0
1011 c      akth=0.0d0
1012 c      akct=0.0d0
1013 c      v1ss=0.0d0
1014 c      v2ss=0.0d0
1015 c      v3ss=0.0d0
1016       
1017       if(me.eq.king) then
1018       write (iout,'(/a)') "Disulfide bridge parameters:"
1019       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1020       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1021       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1022       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
1023      &  ' v3ss:',v3ss
1024       endif
1025       return
1026   111 write (iout,*) "Error reading bending energy parameters."
1027       goto 999
1028   112 write (iout,*) "Error reading rotamer energy parameters."
1029       goto 999
1030   113 write (iout,*) "Error reading torsional energy parameters."
1031       goto 999
1032   114 write (iout,*) "Error reading double torsional energy parameters."
1033       goto 999
1034   115 write (iout,*) 
1035      &  "Error reading cumulant (multibody energy) parameters."
1036       goto 999
1037   116 write (iout,*) "Error reading electrostatic energy parameters."
1038       goto 999
1039   117 write (iout,*) "Error reading side chain interaction parameters."
1040       goto 999
1041   118 write (iout,*) "Error reading SCp interaction parameters."
1042       goto 999
1043   119 write (iout,*) "Error reading SCCOR parameters"
1044   999 continue
1045 #ifdef MPI
1046       call MPI_Finalize(Ierror)
1047 #endif
1048       stop
1049       return
1050       end
1051
1052
1053       subroutine getenv_loc(var, val)
1054       character(*) var, val
1055
1056 #ifdef WINIFL
1057       character(2000) line
1058       external ilen
1059
1060       open (196,file='env',status='old',readonly,shared)
1061       iread=0
1062 c      write(*,*)'looking for ',var
1063 10    read(196,*,err=11,end=11)line
1064       iread=index(line,var)
1065 c      write(*,*)iread,' ',var,' ',line
1066       if (iread.eq.0) go to 10 
1067 c      write(*,*)'---> ',line
1068 11    continue
1069       if(iread.eq.0) then
1070 c       write(*,*)'CHUJ'
1071        val=''
1072       else
1073        iread=iread+ilen(var)+1
1074        read (line(iread:),*,err=12,end=12) val
1075 c       write(*,*)'OK: ',var,' = ',val
1076       endif
1077       close(196)
1078       return
1079 12    val=''
1080       close(196)
1081 #elif (defined CRAY)
1082       integer lennam,lenval,ierror
1083 c
1084 c        getenv using a POSIX call, useful on the T3D
1085 c        Sept 1996, comment out error check on advice of H. Pritchard
1086 c
1087       lennam = len(var)
1088       if(lennam.le.0) stop '--error calling getenv--'
1089       call pxfgetenv(var,lennam,val,lenval,ierror)
1090 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1091 #else
1092       call getenv(var,val)
1093 #endif
1094
1095       return
1096       end