D i L aminokwasy dzialajace dla src_CSA

diff --git a/PARAM/pot_tor_G631_DIL.parm b/PARAM/pot_tor_G631_DIL.parm
new file mode 100644 (file)
index 0000000..92d0182
--- /dev/null
+++ b/PARAM/pot_tor_G631_DIL.parm
@@ -0,0 +1,212 @@
+3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
+6 0 ** Gly-D-Pro-reg
+     1                   -1.02141E+00      -1.21787E+00
+     2                    2.66194E-03       1.01052E-02
+     3                    1.41880E-02      -1.29145E-02
+     4                   -5.54912E-02      -1.54449E-02
+     5                    2.72669E-02       4.68748E-02
+     6                    7.92569E-03      -3.12502E-02
+6 0 ** Gly-D-Ala-reg
+     1                    9.97046E-02       2.66476E-01
+     2                   -1.69687E-02      -4.91316E-02
+     3                    2.50219E-01      -6.24989E-02
+     4                   -1.52445E-01      -1.24202E-01
+     5                   -9.21242E-03      -9.52846E-04
+     6                    6.34622E-03      -4.58307E-03
+6 0 ** Gly-Gly-reg
+     1                    5.82776E-02       8.29421E-03
+     2                    1.17968E-02      -6.32277E-03
+     3                    3.64005E-01       1.64751E-02
+     4                   -1.43911E-01       5.05281E-04
+     5                   -5.30277E-02      -7.79971E-04
+     6                    1.94629E-02       2.41670E-03
+6 0 ** Gly-L-Ala-reg
+     1                    5.77599E-02      -2.82304E-01
+     2                   -2.09639E-02       4.90595E-02
+     3                    2.50483E-01       6.50655E-02
+     4                   -1.48647E-01       1.30048E-01
+     5                   -5.22649E-03      -1.28325E-03
+     6                    6.35252E-03       5.08303E-03
+6 0 ** Gly-L-Pro-reg
+     1                   -1.01829E+00       1.21991E+00
+     2                   -4.01792E-03      -8.94259E-03
+     3                    1.87908E-02       5.17077E-03
+     4                   -5.12543E-02       2.52599E-02
+     5                    1.49226E-02      -4.89988E-02
+     6                    1.82458E-02       2.04167E-02
+6 0 ** L-Ala-D-Pro-reg
+     1                   -3.67336E+00       1.98471E+00
+     2                   -6.26727E-01      -8.14864E-02
+     3                    2.43704E-02      -1.02431E+00
+     4                    3.16312E-01       1.87132E-01
+     5                    2.66420E-01       1.43927E-01
+     6                   -2.65977E-01       5.94169E-02
+6 0 ** L-Ala-D-Ala-reg
+     1                   -7.75462E-01       4.16758E-01
+     2                    2.23510E-02       6.78839E-02
+     3                    2.54868E-01      -8.31567E-02
+     4                   -7.10523E-02      -1.74577E-01
+     5                    3.33282E-02       3.98392E-02
+     6                    1.56054E-04      -1.41661E-02
+6 0 ** L-Ala-Gly-reg
+     1                   -9.76097E-03       1.88109E-01
+     2                   -1.36284E-01       9.92319E-02
+     3                    3.47693E-01      -1.60254E-02
+     4                   -8.42223E-02      -1.02985E-01
+     5                    3.92826E-02      -5.47651E-02
+     6                   -3.83473E-02      -1.30001E-02
+6 0 ** L-Ala-L-Ala-reg
+     1                    9.50994E-01       6.90587E-02
+     2                    1.58320E-01       1.90589E-02
+     3                    2.46886E-01       7.70903E-02
+     4                   -1.29593E-01      -1.47222E-02
+     5                   -8.62477E-03      -9.61802E-03
+     6                   -1.25931E-02      -2.91656E-03
+6 0 ** L-Ala-L-Pro-reg
+     1                    2.58989E+00       3.26816E+00
+     2                    6.06044E-01      -1.39461E-01
+     3                    8.98937E-01      -4.87358E-01
+     4                    3.52383E-01      -4.97235E-02
+     5                   -1.10668E-01      -2.92203E-01
+     6                    9.38381E-02      -2.66500E-01
+6 0 ** L-Pro-D-Pro-reg
+     1                   -3.40143E+00      -3.68917E+00
+     2                   -1.79356E+00       1.27378E+00
+     3                    1.52538E+00       1.51128E-01
+     4                   -1.16399E-01      -9.80625E-01
+     5                   -5.43709E-01       4.32254E-01
+     6                    3.39955E-01       1.28204E-01
+6 0 ** L-Pro-D-Ala-reg
+     1                   -7.91570E-01       1.00745E+00
+     2                    2.89816E-03      -1.42421E-01
+     3                    2.00092E-01      -1.46860E-01
+     4                    4.75906E-02       1.23842E-01
+     5                   -2.88990E-02      -2.23460E-02
+     6                    8.92327E-03      -2.80002E-02
+6 0 ** L-Pro-Gly-reg
+     1                    1.35119E-01       2.20125E-01
+     2                   -8.73225E-02       2.41431E-01
+     3                    2.39583E-01      -2.67706E-02
+     4                   -3.16666E-03      -3.10330E-02
+     5                    1.70093E-02       4.40414E-02
+     6                    2.96664E-02      -3.12498E-02
+6 0 ** L-Pro-L-Ala-reg
+     1                    1.16715E+00      -4.62972E-01
+     2                    1.24597E-02      -9.78932E-02
+     3                    2.45124E-01       7.06736E-02
+     4                    1.39492E-01      -8.17669E-02
+     5                    1.79985E-02      -5.08437E-02
+     6                    1.77828E-02      -5.16668E-03
+6 0 ** L-Pro-L-Pro-reg
+     1                    4.18257E+00      -2.68786E+00
+     2                    2.08368E+00      -5.31464E-01
+     3                    8.87399E-01      -1.16362E+00
+     4                    5.86771E-01      -7.55998E-01
+     5                    2.05355E-01      -6.41354E-01
+     6                    1.89130E-02      -3.44351E-01
+6 0 ** Gly-D-Pro-pir
+     1                   -9.88019E-01      -1.24293E+00
+     2                    1.06829E-03       1.15125E-02
+     3                    1.51330E-02      -1.27370E-02
+     4                   -5.26614E-02      -1.97750E-02
+     5                    1.90733E-02       4.80206E-02
+     6                    1.23388E-02      -2.84168E-02
+6 0 ** Gly-D-Ala-pir
+     1                   -1.19355E-01       3.21472E-01
+     2                   -3.40228E-02      -1.22702E-02
+     3                   -5.22500E-02      -4.87023E-02
+     4                   -4.89546E-02      -9.95207E-02
+     5                   -1.26543E-02      -3.90280E-03
+     6                    8.00385E-03      -7.66649E-03
+6 0 ** Gly-Gly-pir
+     1                   -2.72873E-01       1.92514E-02
+     2                    1.59482E-02      -1.54377E-03
+     3                    5.12966E-02       5.44649E-04
+     4                   -1.43233E-02       7.93858E-04
+     5                   -7.68502E-03       2.96807E-04
+     6                    4.13498E-03      -2.50017E-04
+6 0 ** Gly-L-Ala-pir
+     1                   -1.62300E-01      -3.00444E-01
+     2                   -3.27052E-02       1.25090E-02
+     3                   -5.16865E-02       4.65583E-02
+     4                   -4.21919E-02       1.01036E-01
+     5                   -1.25003E-02       1.63615E-03
+     6                    8.47480E-03       7.49981E-03
+6 0 ** Gly-L-Pro-pir
+     1                   -9.84436E-01       1.24474E+00
+     2                   -5.89634E-03      -9.85506E-03
+     3                    1.96052E-02       4.36965E-03
+     4                   -4.77928E-02       2.99507E-02
+     5                    5.92052E-03      -4.98289E-02
+     6                    2.29989E-02       1.65834E-02
+6 0 ** L-Ala-D-Pro-pir
+     1                   -3.75503E+00       1.67380E+00
+     2                   -4.25199E-01      -1.88312E-01
+     3                    2.04193E-01      -8.44985E-01
+     4                    1.54369E-01       3.25624E-01
+     5                    1.35303E-01       7.96724E-02
+     6                   -2.05630E-01      -8.90834E-02
+6 0 ** L-Ala-D-Ala-pir
+     1                   -1.09092E+00      -2.51392E-01
+     2                    9.04271E-02       1.42502E-01
+     3                   -4.22013E-02      -3.69531E-02
+     4                    8.48879E-02      -1.03202E-01
+     5                   -2.11960E-02       1.97613E-03
+     6                    2.39711E-02      -6.83329E-03
+6 0 ** L-Ala-Gly-pir
+     1                   -2.08211E-01      -7.62821E-01
+     2                   -1.01123E-01       3.10682E-02
+     3                    7.14650E-02       1.80649E-02
+     4                   -8.01895E-04      -3.54351E-02
+     5                    3.05095E-04      -1.70834E-02
+     6                   -5.67702E-03      -2.50185E-04
+6 0 ** L-Ala-L-Ala-pir
+     1                    8.87244E-01      -6.38717E-01
+     2                    1.42558E-01      -3.62356E-02
+     3                   -4.35686E-02       6.24873E-02
+     4                   -1.44298E-01       6.97149E-02
+     5                   -2.79019E-02       2.25419E-02
+     6                   -6.79818E-03       1.90833E-02
+6 0 ** L-Ala-L-Pro-pir
+     1                    2.69694E+00       3.15289E+00
+     2                    6.21240E-01      -1.25854E-01
+     3                    8.05212E-01      -5.51040E-01
+     4                    3.58705E-01      -1.25213E-01
+     5                   -1.26829E-01      -2.38332E-01
+     6                    1.44938E-02      -2.65417E-01
+6 0 ** L-Pro-D-Pro-pir
+     1                   -3.36624E+00       3.05377E+00
+     2                   -1.25072E+00      -1.08327E+00
+     3                    1.13263E+00       2.74805E-01
+     4                   -3.43766E-01       5.48177E-01
+     5                   -1.29748E-01      -4.77420E-01
+     6                    2.21219E-01       1.85239E-01
+6 0 ** L-Pro-D-Ala-pir
+     1                   -2.38982E+00       7.41152E-01
+     2                    5.43079E-01      -6.49673E-01
+     3                   -1.73766E-02       2.69034E-01
+     4                   -4.40563E-02      -8.43637E-02
+     5                    4.46222E-02       1.72590E-02
+     6                   -1.90972E-02       6.25085E-03
+6 0 ** L-Pro-Gly-pir
+     1                   -6.26939E-01      -8.78194E-01
+     2                   -6.42376E-02       2.04796E-01
+     3                    1.14011E-01      -2.86647E-02
+     4                   -5.64764E-02      -4.48897E-02
+     5                    6.57227E-03       4.07107E-02
+     6                    1.54402E-02      -1.70000E-02
+6 0 ** L-Pro-L-Ala-pir
+     1                    1.23984E+00      -2.13462E+00
+     2                   -3.76464E-01      -7.10454E-01
+     3                   -2.55890E-01       3.00065E-02
+     4                   -3.83607E-02       7.23851E-02
+     5                    3.77551E-02       2.35303E-02
+     6                    1.40983E-02      -1.62500E-02
+6 0 ** L-Pro-L-Pro-pir
+     1                    3.81625E+00       2.40868E+00
+     2                    1.73689E+00       1.25513E-01
+     3                    7.67722E-01       6.96303E-01
+     4                    5.64661E-01       2.80053E-01
+     5                    3.44489E-01       2.10649E-01
+     6                    2.07140E-01       1.29593E-02

diff --git a/source/unres/src_CSA_DiL/COMMON.LOCAL b/source/unres/src_CSA_DiL/COMMON.LOCAL
index 837a7a3..a85494c 100644 (file)
--- a/source/unres/src_CSA_DiL/COMMON.LOCAL
+++ b/source/unres/src_CSA_DiL/COMMON.LOCAL
@@ -2,9 +2,10 @@
      &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
       integer nlob
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1),
+     &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+     &  gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
      &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),

diff --git a/source/unres/src_CSA_DiL/energy_p_new_barrier.F b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
index 9b16c3e..8f1e838 100644 (file)
--- a/source/unres/src_CSA_DiL/energy_p_new_barrier.F
+++ b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
@@ -4485,6 +4485,18 @@ c     write (*,'(a,i2)') 'EBEND ICG=',icg
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+        if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+        if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+        if (itype(i-1).eq.10) then
+         itype1=isign(10,itype(i-2))
+         ichir11=isign(1,itype(i-2))
+         ichir12=isign(1,itype(i-2))
+         itype2=isign(10,itype(i))
+         ichir21=isign(1,itype(i))
+         ichir22=isign(1,itype(i))
+        endif
         if (i.gt.3) then
 #ifdef OSF
          phii=phi(i)
@@ -4518,15 +4530,27 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+          athetk=athet(k,it,ichir1,ichir2)
+          bthetk=bthet(k,it,ichir1,ichir2)
+        if (it.eq.10) then
+           athetk=athet(k,itype1,ichir11,ichir12)
+           bthetk=bthet(k,itype2,ichir21,ichir22)
+        endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
         dthett=thet_pred_mean*ssd
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+        dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+        if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+        endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -5798,7 +5822,7 @@ c     lprn=.true.
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
         iblock=1
-        if (iabs(itype(i+1).eq.20)) iblock=2
+        if (iabs(itype(i+1)).eq.20) iblock=2
         phii=phi(i)
         phii1=phi(i+1)
         gloci1=0.0D0

diff --git a/source/unres/src_CSA_DiL/gen_rand_conf.F b/source/unres/src_CSA_DiL/gen_rand_conf.F
index 9be8b23..dec152f 100644 (file)
--- a/source/unres/src_CSA_DiL/gen_rand_conf.F
+++ b/source/unres/src_CSA_DiL/gen_rand_conf.F
@@ -238,7 +238,8 @@ c     print *,'gen_theta: it=',it
       endif  
       thet_pred_mean=a0thet(it)
       do k=1,2
-        thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+        thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
+     &                +bthet(k,it,1,1)*z(k)
       enddo
       sig=polthet(3,it)
       do j=2,0,-1

diff --git a/source/unres/src_CSA_DiL/geomout_min.F b/source/unres/src_CSA_DiL/geomout_min.F
index 5dab339..e634c5a 100644 (file)
--- a/source/unres/src_CSA_DiL/geomout_min.F
+++ b/source/unres/src_CSA_DiL/geomout_min.F
@@ -130,7 +130,7 @@ C format.
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      character*32 tytul,fd
+      character*50 tytul,fd
       character*3 zahl
       character*6 res_num,pom,ucase
 #ifdef AIX

diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F
index 71cb31d..bde8c8f 100644 (file)
--- a/source/unres/src_CSA_DiL/initialize_p.F
+++ b/source/unres/src_CSA_DiL/initialize_p.F
@@ -164,8 +164,12 @@ c      call memmon_print_usage()
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
        do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+         do ichir1=-1,1
+          do ichir2=-1,1
+         athet(j,i,ichir1,ichir2)=0.0D0
+         bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0

diff --git a/source/unres/src_CSA_DiL/parmread.F b/source/unres/src_CSA_DiL/parmread.F
index d419945..e58af2f 100644 (file)
--- a/source/unres/src_CSA_DiL/parmread.F
+++ b/source/unres/src_CSA_DiL/parmread.F
@@ -103,13 +103,47 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
-     &    (bthet(j,i),j=1,2)
+        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
        read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
        read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
       close (ithep)
       if (lprint) then
       if (.not.LaTeX) then
@@ -120,7 +154,7 @@ C
      & '        B1    ','         B2   '        
         do i=1,ntyp
           write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
-     &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+     &        a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2)
         enddo
         write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -147,7 +181,8 @@ C
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     $        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -313,10 +348,18 @@ C
        bsc(1,i)=0.0D0
         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
      &    ((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
+
        do j=2,nlob(i)
          read (irotam,*,end=112,err=112) bsc(j,i)
          read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -327,6 +370,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+              if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
        enddo
@@ -451,25 +502,40 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
 c      write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+      do i=0,ntortyp-1
+       do j=-ntortyp,ntortyp
+         read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+                 nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+     &          nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+         do k=1,nterm(i,j,iblock)
+           read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock)
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
+c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c         write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
           enddo
-         do k=1,nlor(i,j)
+         do k=1,nlor(i,j,iblock)
             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
      &        vlor2(k,i,j),vlor3(k,i,j) 
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
@@ -510,6 +576,8 @@ C
             endif
             read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
      &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
      &         ntermd_1(i,j,k,iblock))
             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1,
@@ -519,11 +587,13 @@ C
             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1,
      &         ntermd_1(i,j,k,iblock))
 C Matrix of D parameters for one dimesional foureir series
-            do l=1,  ntermd_1(i,j,k,iblock)
+            do l=1,ntermd_1(i,j,k,iblock)
              v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
              v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
              v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
              v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
             enddo
             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
      &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
@@ -542,9 +612,10 @@ C Matrix of D parameters for two dimesional fourier series
         enddo!j
       enddo!i
       enddo!iblock
-cc      if (lprint) then
+      if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
+      do iblock=1,2
       do i=1,ntortyp
         do j=-ntortyp,ntortyp
           do k=-ntortyp,ntortyp
@@ -576,7 +647,8 @@ cc      if (lprint) then
           enddo
         enddo
       enddo
-cc      endif
+      enddo
+      endif
 #endif
 C
 C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
@@ -623,20 +695,31 @@ C
         endif
         B1(1,i)  = b(3)
         B1(2,i)  = b(5)
+        B1(1,-i) = b(3)
+        B1(2,-i) = -b(5)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
-        B1tilde(2,i) =-b(5) 
+        B1tilde(2,i) =-b(5)
+        B1tilde(1,-i) =-b(3)
+        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)
         B2(2,i)  = b(4)
+        B2(1,-i)  =b(2)
+        B2(2,-i)  =-b(4)
+
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7)
         CC(2,2,i)=-b(7)
         CC(2,1,i)= b(9)
         CC(1,2,i)= b(9)
+        CC(1,1,-i)= b(7)
+        CC(2,2,-i)=-b(7)
+        CC(2,1,-i)=-b(9)
+        CC(1,2,-i)=-b(9)
 c        CC(1,1,i)=0.0d0
 c        CC(2,2,i)=0.0d0
 c        CC(2,1,i)=0.0d0
@@ -645,6 +728,10 @@ c        CC(1,2,i)=0.0d0
         Ctilde(1,2,i)=b(9)
         Ctilde(2,1,i)=-b(9)
         Ctilde(2,2,i)=b(7)
+        Ctilde(1,1,-i)=b(7)
+        Ctilde(1,2,-i)=-b(9)
+        Ctilde(2,1,-i)=b(9)
+        Ctilde(2,2,-i)=b(7)
 c        Ctilde(1,1,i)=0.0d0
 c        Ctilde(1,2,i)=0.0d0
 c        Ctilde(2,1,i)=0.0d0
@@ -653,6 +740,10 @@ c        Ctilde(2,2,i)=0.0d0
         DD(2,2,i)=-b(6)
         DD(2,1,i)= b(8)
         DD(1,2,i)= b(8)
+        DD(1,1,-i)= b(6)
+        DD(2,2,-i)=-b(6)
+        DD(2,1,-i)=-b(8)
+        DD(1,2,-i)=-b(8)
 c        DD(1,1,i)=0.0d0
 c        DD(2,2,i)=0.0d0
 c        DD(2,1,i)=0.0d0
@@ -661,6 +752,10 @@ c        DD(1,2,i)=0.0d0
         Dtilde(1,2,i)=b(8)
         Dtilde(2,1,i)=-b(8)
         Dtilde(2,2,i)=b(6)
+        Dtilde(1,1,-i)=b(6)
+        Dtilde(1,2,-i)=-b(8)
+        Dtilde(2,1,-i)=b(8)
+        Dtilde(2,2,-i)=b(6)
 c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
@@ -669,6 +764,10 @@ c        Dtilde(2,2,i)=0.0d0
         EE(2,2,i)=-b(10)+b(11)
         EE(2,1,i)= b(12)-b(13)
         EE(1,2,i)= b(12)+b(13)
+        EE(1,1,-i)= b(10)+b(11)
+        EE(2,2,-i)=-b(10)+b(11)
+        EE(2,1,-i)=-b(12)+b(13)
+        EE(1,2,-i)=-b(12)-b(13)
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0

diff --git a/source/unres/src_CSA_DiL/readrtns_csa.F b/source/unres/src_CSA_DiL/readrtns_csa.F
index 17b2165..b910bfa 100644 (file)
--- a/source/unres/src_CSA_DiL/readrtns_csa.F
+++ b/source/unres/src_CSA_DiL/readrtns_csa.F
@@ -509,9 +509,9 @@ c      print '(20i4)',(itype(i),i=1,nres)
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
          itel(i)=1
         else