alignment fix in src_MD COMMON.SCCOR
[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         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 Read of Side-chain backbone correlation parameters
557 C Modified 11 May 2012 by Adasko
558 CCC
559 C
560       read (isccor,*,end=113,err=113) nsccortyp
561       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
562 c      write (iout,*) 'ntortyp',ntortyp
563       maxinter=3
564 cc maxinter is maximum interaction sites
565       do l=1,maxinter    
566       do i=1,nsccortyp
567         do j=1,nsccortyp
568           read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
569           v0ijsccor=0.0d0
570           si=-1.0d0
571   
572           do k=1,nterm_sccor(i,j)
573             read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
574      &    ,v2sccor(k,l,i,j) 
575             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
576             si=-si
577           enddo
578           do k=1,nlor_sccor(i,j)
579             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
580      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j) 
581             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
582      &(1+vlor3sccor(k,i,j)**2)
583           enddo
584           v0sccor(i,j)=v0ijsccor
585         enddo
586       enddo
587       enddo
588       close (isccor)
589       
590       if (lprint) then
591         write (iout,'(/a/)') 'Torsional constants:'
592         do i=1,nsccortyp
593           do j=1,nsccortyp
594             write (iout,*) 'ityp',i,' jtyp',j
595             write (iout,*) 'Fourier constants'
596             do k=1,nterm_sccor(i,j)
597       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
598             enddo
599             write (iout,*) 'Lorenz constants'
600             do k=1,nlor_sccor(i,j)
601               write (iout,'(3(1pe15.5))') 
602      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
603             enddo
604           enddo
605         enddo
606       endif
607 C
608 C
609 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
610 C         interaction energy of the Gly, Ala, and Pro prototypes.
611 C
612       if (lprint) then
613         write (iout,*)
614         write (iout,*) "Coefficients of the cumulants"
615       endif
616       read (ifourier,*) nloctyp
617       do i=1,nloctyp
618         read (ifourier,*,end=115,err=115)
619         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
620         if (lprint) then
621         write (iout,*) 'Type',i
622         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
623         endif
624         B1(1,i)  = b(3)
625         B1(2,i)  = b(5)
626 c        b1(1,i)=0.0d0
627 c        b1(2,i)=0.0d0
628         B1tilde(1,i) = b(3)
629         B1tilde(2,i) =-b(5) 
630 c        b1tilde(1,i)=0.0d0
631 c        b1tilde(2,i)=0.0d0
632         B2(1,i)  = b(2)
633         B2(2,i)  = b(4)
634 c        b2(1,i)=0.0d0
635 c        b2(2,i)=0.0d0
636         CC(1,1,i)= b(7)
637         CC(2,2,i)=-b(7)
638         CC(2,1,i)= b(9)
639         CC(1,2,i)= b(9)
640 c        CC(1,1,i)=0.0d0
641 c        CC(2,2,i)=0.0d0
642 c        CC(2,1,i)=0.0d0
643 c        CC(1,2,i)=0.0d0
644         Ctilde(1,1,i)=b(7)
645         Ctilde(1,2,i)=b(9)
646         Ctilde(2,1,i)=-b(9)
647         Ctilde(2,2,i)=b(7)
648 c        Ctilde(1,1,i)=0.0d0
649 c        Ctilde(1,2,i)=0.0d0
650 c        Ctilde(2,1,i)=0.0d0
651 c        Ctilde(2,2,i)=0.0d0
652         DD(1,1,i)= b(6)
653         DD(2,2,i)=-b(6)
654         DD(2,1,i)= b(8)
655         DD(1,2,i)= b(8)
656 c        DD(1,1,i)=0.0d0
657 c        DD(2,2,i)=0.0d0
658 c        DD(2,1,i)=0.0d0
659 c        DD(1,2,i)=0.0d0
660         Dtilde(1,1,i)=b(6)
661         Dtilde(1,2,i)=b(8)
662         Dtilde(2,1,i)=-b(8)
663         Dtilde(2,2,i)=b(6)
664 c        Dtilde(1,1,i)=0.0d0
665 c        Dtilde(1,2,i)=0.0d0
666 c        Dtilde(2,1,i)=0.0d0
667 c        Dtilde(2,2,i)=0.0d0
668         EE(1,1,i)= b(10)+b(11)
669         EE(2,2,i)=-b(10)+b(11)
670         EE(2,1,i)= b(12)-b(13)
671         EE(1,2,i)= b(12)+b(13)
672 c        ee(1,1,i)=1.0d0
673 c        ee(2,2,i)=1.0d0
674 c        ee(2,1,i)=0.0d0
675 c        ee(1,2,i)=0.0d0
676 c        ee(2,1,i)=ee(1,2,i)
677       enddo
678       if (lprint) then
679       do i=1,nloctyp
680         write (iout,*) 'Type',i
681         write (iout,*) 'B1'
682         write(iout,*) B1(1,i),B1(2,i)
683         write (iout,*) 'B2'
684         write(iout,*) B2(1,i),B2(2,i)
685         write (iout,*) 'CC'
686         do j=1,2
687           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
688         enddo
689         write(iout,*) 'DD'
690         do j=1,2
691           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
692         enddo
693         write(iout,*) 'EE'
694         do j=1,2
695           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
696         enddo
697       enddo
698       endif
699
700 C Read electrostatic-interaction parameters
701 C
702       if (lprint) then
703         write (iout,*)
704         write (iout,'(/a)') 'Electrostatic interaction constants:'
705         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)') 
706      &            'IT','JT','APP','BPP','AEL6','AEL3'
707       endif
708       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
709       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
710       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
711       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
712       close (ielep)
713       do i=1,2
714         do j=1,2
715         rri=rpp(i,j)**6
716         app (i,j)=epp(i,j)*rri*rri 
717         bpp (i,j)=-2.0D0*epp(i,j)*rri
718         ael6(i,j)=elpp6(i,j)*4.2D0**6
719         ael3(i,j)=elpp3(i,j)*4.2D0**3
720         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
721      &                    ael6(i,j),ael3(i,j)
722         enddo
723       enddo
724 C
725 C Read side-chain interaction parameters.
726 C
727       read (isidep,*,end=117,err=117) ipot,expon
728       if (ipot.lt.1 .or. ipot.gt.5) then
729         write (iout,'(2a)') 'Error while reading SC interaction',
730      &               'potential file - unknown potential type.'
731 #ifdef MPI
732         call MPI_Finalize(Ierror)
733 #endif
734         stop
735       endif
736       expon2=expon/2
737       if(me.eq.king)
738      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
739      & ', exponents are ',expon,2*expon 
740       goto (10,20,30,30,40) ipot
741 C----------------------- LJ potential ---------------------------------
742    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
743      &   (sigma0(i),i=1,ntyp)
744       if (lprint) then
745         write (iout,'(/a/)') 'Parameters of the LJ potential:'
746         write (iout,'(a/)') 'The epsilon array:'
747         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
748         write (iout,'(/a)') 'One-body parameters:'
749         write (iout,'(a,4x,a)') 'residue','sigma'
750         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
751       endif
752       goto 50
753 C----------------------- LJK potential --------------------------------
754    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
755      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
756       if (lprint) then
757         write (iout,'(/a/)') 'Parameters of the LJK potential:'
758         write (iout,'(a/)') 'The epsilon array:'
759         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
760         write (iout,'(/a)') 'One-body parameters:'
761         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
762         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
763      &        i=1,ntyp)
764       endif
765       goto 50
766 C---------------------- GB or BP potential -----------------------------
767    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
768      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
769      &  (alp(i),i=1,ntyp)
770 C For the GB potential convert sigma'**2 into chi'
771       if (ipot.eq.4) then
772         do i=1,ntyp
773           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
774         enddo
775       endif
776       if (lprint) then
777         write (iout,'(/a/)') 'Parameters of the BP potential:'
778         write (iout,'(a/)') 'The epsilon array:'
779         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
780         write (iout,'(/a)') 'One-body parameters:'
781         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
782      &       '    chip  ','    alph  '
783         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
784      &                     chip(i),alp(i),i=1,ntyp)
785       endif
786       goto 50
787 C--------------------- GBV potential -----------------------------------
788    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
789      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
790      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
791       if (lprint) then
792         write (iout,'(/a/)') 'Parameters of the GBV potential:'
793         write (iout,'(a/)') 'The epsilon array:'
794         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
795         write (iout,'(/a)') 'One-body parameters:'
796         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
797      &      's||/s_|_^2','    chip  ','    alph  '
798         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
799      &           sigii(i),chip(i),alp(i),i=1,ntyp)
800       endif
801    50 continue
802       close (isidep)
803 C-----------------------------------------------------------------------
804 C Calculate the "working" parameters of SC interactions.
805       do i=2,ntyp
806         do j=1,i-1
807           eps(i,j)=eps(j,i)
808         enddo
809       enddo
810       do i=1,ntyp
811         do j=i,ntyp
812           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
813           sigma(j,i)=sigma(i,j)
814           rs0(i,j)=dwa16*sigma(i,j)
815           rs0(j,i)=rs0(i,j)
816         enddo
817       enddo
818       if (lprint) write (iout,'(/a/10x,7a/72(1h-))') 
819      & 'Working parameters of the SC interactions:',
820      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
821      & '  chi1   ','   chi2   ' 
822       do i=1,ntyp
823         do j=i,ntyp
824           epsij=eps(i,j)
825           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
826             rrij=sigma(i,j)
827           else
828             rrij=rr0(i)+rr0(j)
829           endif
830           r0(i,j)=rrij
831           r0(j,i)=rrij
832           rrij=rrij**expon
833           epsij=eps(i,j)
834           sigeps=dsign(1.0D0,epsij)
835           epsij=dabs(epsij)
836           aa(i,j)=epsij*rrij*rrij
837           bb(i,j)=-sigeps*epsij*rrij
838           aa(j,i)=aa(i,j)
839           bb(j,i)=bb(i,j)
840           if (ipot.gt.2) then
841             sigt1sq=sigma0(i)**2
842             sigt2sq=sigma0(j)**2
843             sigii1=sigii(i)
844             sigii2=sigii(j)
845             ratsig1=sigt2sq/sigt1sq
846             ratsig2=1.0D0/ratsig1
847             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
848             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
849             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
850           else
851             rsum_max=sigma(i,j)
852           endif
853 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
854             sigmaii(i,j)=rsum_max
855             sigmaii(j,i)=rsum_max 
856 c         else
857 c           sigmaii(i,j)=r0(i,j)
858 c           sigmaii(j,i)=r0(i,j)
859 c         endif
860 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
861           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
862             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
863             augm(i,j)=epsij*r_augm**(2*expon)
864 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
865             augm(j,i)=augm(i,j)
866           else
867             augm(i,j)=0.0D0
868             augm(j,i)=0.0D0
869           endif
870           if (lprint) then
871             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
872      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
873      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
874           endif
875         enddo
876       enddo
877 #ifdef OLDSCP
878 C
879 C Define the SC-p interaction constants (hard-coded; old style)
880 C
881       do i=1,20
882 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
883 C helix formation)
884 c       aad(i,1)=0.3D0*4.0D0**12
885 C Following line for constants currently implemented
886 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
887         aad(i,1)=1.5D0*4.0D0**12
888 c       aad(i,1)=0.17D0*5.6D0**12
889         aad(i,2)=aad(i,1)
890 C "Soft" SC-p repulsion
891         bad(i,1)=0.0D0
892 C Following line for constants currently implemented
893 c       aad(i,1)=0.3D0*4.0D0**6
894 C "Hard" SC-p repulsion
895         bad(i,1)=3.0D0*4.0D0**6
896 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
897         bad(i,2)=bad(i,1)
898 c       aad(i,1)=0.0D0
899 c       aad(i,2)=0.0D0
900 c       bad(i,1)=1228.8D0
901 c       bad(i,2)=1228.8D0
902       enddo
903 #else
904 C
905 C 8/9/01 Read the SC-p interaction constants from file
906 C
907       do i=1,ntyp
908         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
909       enddo
910       do i=1,ntyp
911         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
912         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
913         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
914         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
915       enddo
916
917       if (lprint) then
918         write (iout,*) "Parameters of SC-p interactions:"
919         do i=1,20
920           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
921      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
922         enddo
923       endif
924 #endif
925 C
926 C Define the constants of the disulfide bridge
927 C
928       ebr=-5.50D0
929 c
930 c Old arbitrary potential - commented out.
931 c
932 c      dbr= 4.20D0
933 c      fbr= 3.30D0
934 c
935 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
936 c energy surface of diethyl disulfide.
937 c A. Liwo and U. Kozlowska, 11/24/03
938 c
939       D0CM = 3.78d0
940       AKCM = 15.1d0
941       AKTH = 11.0d0
942       AKCT = 12.0d0
943       V1SS =-1.08d0
944       V2SS = 7.61d0
945       V3SS = 13.7d0
946 c      akcm=0.0d0
947 c      akth=0.0d0
948 c      akct=0.0d0
949 c      v1ss=0.0d0
950 c      v2ss=0.0d0
951 c      v3ss=0.0d0
952       
953       if(me.eq.king) then
954       write (iout,'(/a)') "Disulfide bridge parameters:"
955       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
956       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
957       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
958       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
959      &  ' v3ss:',v3ss
960       endif
961       return
962   111 write (iout,*) "Error reading bending energy parameters."
963       goto 999
964   112 write (iout,*) "Error reading rotamer energy parameters."
965       goto 999
966   113 write (iout,*) "Error reading torsional energy parameters."
967       goto 999
968   114 write (iout,*) "Error reading double torsional energy parameters."
969       goto 999
970   115 write (iout,*) 
971      &  "Error reading cumulant (multibody energy) parameters."
972       goto 999
973   116 write (iout,*) "Error reading electrostatic energy parameters."
974       goto 999
975   117 write (iout,*) "Error reading side chain interaction parameters."
976       goto 999
977   118 write (iout,*) "Error reading SCp interaction parameters."
978       goto 999
979   119 write (iout,*) "Error reading SCCOR parameters"
980   999 continue
981 #ifdef MPI
982       call MPI_Finalize(Ierror)
983 #endif
984       stop
985       return
986       end
987
988
989       subroutine getenv_loc(var, val)
990       character(*) var, val
991
992 #ifdef WINIFL
993       character(2000) line
994       external ilen
995
996       open (196,file='env',status='old',readonly,shared)
997       iread=0
998 c      write(*,*)'looking for ',var
999 10    read(196,*,err=11,end=11)line
1000       iread=index(line,var)
1001 c      write(*,*)iread,' ',var,' ',line
1002       if (iread.eq.0) go to 10 
1003 c      write(*,*)'---> ',line
1004 11    continue
1005       if(iread.eq.0) then
1006 c       write(*,*)'CHUJ'
1007        val=''
1008       else
1009        iread=iread+ilen(var)+1
1010        read (line(iread:),*,err=12,end=12) val
1011 c       write(*,*)'OK: ',var,' = ',val
1012       endif
1013       close(196)
1014       return
1015 12    val=''
1016       close(196)
1017 #elif (defined CRAY)
1018       integer lennam,lenval,ierror
1019 c
1020 c        getenv using a POSIX call, useful on the T3D
1021 c        Sept 1996, comment out error check on advice of H. Pritchard
1022 c
1023       lennam = len(var)
1024       if(lennam.le.0) stop '--error calling getenv--'
1025       call pxfgetenv(var,lennam,val,lenval,ierror)
1026 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1027 #else
1028       call getenv(var,val)
1029 #endif
1030
1031       return
1032       end