files for opt-wtfsa-2 and chainbuild_ext

author Cezary Czaplewski <czarek@chem.univ.gda.pl>

Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)

committer Cezary Czaplewski <czarek@chem.univ.gda.pl>

Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)
author Cezary Czaplewski <czarek@chem.univ.gda.pl>
Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)
committer Cezary Czaplewski <czarek@chem.univ.gda.pl>
Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)
diff --git a/PARAM/fourier_opt_iter1_7p_old-ext.parm b/PARAM/fourier_opt_iter1_7p_old-ext.parm

new file mode 100644 (file)

index 0000000..9d56cf7
--- /dev/null
+++ b/PARAM/fourier_opt_iter1_7p_old-ext.parm
@@ -0,0 +1,43 @@
+    3     # Number of local interaction types
+GLY
+   0.000000000000000
+   0.070239791890956
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+   0.518449425013450
+   0.467837713174136
+   0.027294575400355
+   0.173636570360447
diff --git a/PARAM/sc_GB_opt_iter1_7p_old-ext_lip.parm b/PARAM/sc_GB_opt_iter1_7p_old-ext_lip.parm

new file mode 100644 (file)

index 0000000..445ede8
--- /dev/null
+++ b/PARAM/sc_GB_opt_iter1_7p_old-ext_lip.parm
@@ -0,0 +1,245 @@
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diff --git a/PARAM/theta_abinitio-ext-old.parm b/PARAM/theta_abinitio-ext-old.parm

new file mode 100644 (file)

index 0000000..5017fae
--- /dev/null
+++ b/PARAM/theta_abinitio-ext-old.parm
@@ -0,0 +1,30602 @@
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+PPPpir
+    0.4145606637E+02
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+    0.3109106067E-01
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+    0.1070941259E+00
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+    0.8661787511E-01
+    0.8765143460E-02
+    0.9313316054E-01
+   -0.1323689712E+00
+   -0.2663810756E-01
+   -0.1199764620E-01
+   -0.3653635796E-01
+    0.6923676186E-02
+   -0.1691357485E-01
+    0.9735985693E-02
+   -0.7654136605E-01
+    0.9250934948E-01
+    0.6523790386E-01
+   -0.3011531514E-01
+   -0.2502348218E+00
+    0.2534153043E+00
+    0.3705521715E-01
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+    0.1581520327E-01
+   -0.3544187298E-01
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+    0.1892151871E-01
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+    0.3755267519E-01
+   -0.3460397600E-01
+    0.1059125993E-02
+   -0.4120976611E-01
+    0.5290196192E-01
+    0.5634893168E-02
+    0.6756359119E-02
+    0.9331559450E-02
+    0.1071989771E-02
+    0.2563178949E-02
+   -0.1023323192E-01
+    0.3498656221E-01
+   -0.3835816590E-01
+   -0.5031912244E-02
+    0.2180474989E-01
+    0.1086297647E+00
+   -0.1057254189E+00
diff --git a/PARAM/tor_opt_iter1_7p_old-ext.parm b/PARAM/tor_opt_iter1_7p_old-ext.parm

new file mode 100644 (file)

index 0000000..a108e2e
--- /dev/null
+++ b/PARAM/tor_opt_iter1_7p_old-ext.parm
@@ -0,0 +1,180 @@
+3  ***  Optimized torsional parameters 7p_wham_last  ***  
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 0
+ 0 0 ** Gly-D-Pro-reg
+ 0 0 ** Gly-D-Ala-reg
+ 6 0  ************  G-G
+     1                    3.89266E-01       0.00000E+00
+     2                    4.18662E-01       0.00000E+00
+     3                   -4.85875E-03       0.00000E+00
+     4                   -2.28912E-01       0.00000E+00
+     5                   -1.32435E-01       0.00000E+00
+     6                   -3.25567E-02       0.00000E+00
+ 6 0  ************  G-A
+     1                    4.48732E-01      -6.17446E-01
+     2                   -7.19420E-02      -2.81509E-01
+     3                    8.55553E-02       9.54595E-02
+     4                   -1.78171E-01       2.81875E-01
+     5                   -3.35660E-02       2.20930E-01
+     6                    7.48948E-02      -1.48385E-01
+10 0  ************  G-P
+     1                   -1.02764E+00       7.71574E-01
+     2                    6.60187E-01       4.73949E-01
+     3                    3.06766E-01       6.26077E-02
+     4                    1.12028E-01      -2.20307E-03
+     5                    1.41205E-01       4.63242E-01
+     6                   -2.32839E-01       2.16374E-01
+     7                    4.45175E-02      -2.13921E-01
+     8                    2.13415E-01       1.05584E-01
+     9                   -1.06794E-01       1.83807E-01
+    10                   -1.58917E-01      -4.77027E-02
+ 0 0 ****** Ala-D-Pro
+ 0 0 ****** Ala-D-Ala
+ 6 0  ************  A-G
+     1                   -5.35331E-01       3.07619E-01
+     2                   -4.40634E-03       2.42563E-01
+     3                    4.08626E-01      -1.26381E-01
+     4                   -3.75632E-01      -1.24731E-01
+     5                    1.54159E-01      -4.34413E-02
+     6                   -5.10726E-03      -8.98940E-02
+ 6 0  ************  A-A
+     1                    7.57412E-01       2.41619E-01
+     2                    3.16517E-01      -4.83719E-01
+     3                    2.94869E-01      -3.00853E-02
+     4                   -1.18430E-01       6.30789E-02
+     5                    1.39669E-02       6.86930E-02
+     6                    5.15960E-03       2.89140E-02
+10 0  ************  A-P
+     1                    1.24599E+00       3.28913E+00
+     2                    3.71946E-01       6.21240E-01
+     3                    1.72894E-01       5.10551E-01
+     4                   -4.30010E-01       1.34074E-01
+     5                   -1.04165E-01      -1.24492E-01
+     6                    1.84767E-01       1.76351E-01
+     7                    9.14037E-02       1.45966E-01
+     8                    2.88613E-01       2.65632E-01
+     9                   -5.37851E-02       5.01514E-01
+    10                   -2.33602E-01       1.43541E-01
+ 0 0 ** Pro-D-Por
+ 0 0 ** Pro-D-Ala
+10 0  ************  P-G
+     1                    2.12359E-02       4.05506E-02
+     2                   -1.19424E-01       2.91087E-01
+     3                    3.81770E-01      -1.11839E-01
+     4                   -9.75339E-02      -7.60089E-02
+     5                   -5.00214E-02       3.42037E-02
+     6                    8.12296E-02       3.98713E-02
+     7                   -1.21613E-02      -4.57682E-02
+     8                    6.95870E-03       2.28245E-02
+     9                    2.02598E-02      -2.00100E-02
+    10                   -1.48685E-02      -1.09627E-02
+10 0  ************  P-A
+     1                   -1.44568E+00       4.48810E-01
+     2                    2.44809E-01      -9.84525E-02
+     3                    7.10743E-02      -7.82747E-02
+     4                    6.10521E-02       1.26535E-01
+     5                   -1.06073E-01      -5.66209E-02
+     6                   -2.54567E-02       1.39995E-01
+     7                    8.12043E-02       4.96622E-02
+     8                   -1.02693E-01       2.65604E-02
+     9                   -4.64168E-02      -6.09468E-02
+    10                   -1.28754E-01      -4.35563E-02
+10 0  ************  P-P
+     1                    4.99994E+00       1.02894E+00
+     2                    3.01919E+00      -1.08282E+00
+     3                    1.44640E+00      -1.36232E+00
+     4                    1.53375E-01      -8.06450E-01
+     5                   -1.13926E+00      -2.92452E-01
+     6                   -2.18888E+00      -1.79960E-01
+     7                   -2.71687E+00       2.89616E-01
+     8                   -2.52591E+00       9.09040E-01
+     9                   -1.45928E+00       1.12958E+00
+    10                   -4.89916E-01       3.69826E-01
+ 0 0 ** Gly-D-Pro-reg
+ 0 0 ** Gly-D-Ala-reg
+ 6 0  ************  G-G
+     1                    3.89266E-01       0.00000E+00
+     2                    4.18662E-01       0.00000E+00
+     3                   -4.85875E-03       0.00000E+00
+     4                   -2.28912E-01       0.00000E+00
+     5                   -1.32435E-01       0.00000E+00
+     6                   -3.25567E-02       0.00000E+00
+ 6 0  ************  G-A
+     1                    4.48732E-01      -6.17446E-01
+     2                   -7.19420E-02      -2.81509E-01
+     3                    8.55553E-02       9.54595E-02
+     4                   -1.78171E-01       2.81875E-01
+     5                   -3.35660E-02       2.20930E-01
+     6                    7.48948E-02      -1.48385E-01
+10 0  ************  G-P
+     1                   -1.02764E+00       7.71574E-01
+     2                    6.60187E-01       4.73949E-01
+     3                    3.06766E-01       6.26077E-02
+     4                    1.12028E-01      -2.20307E-03
+     5                    1.41205E-01       4.63242E-01
+     6                   -2.32839E-01       2.16374E-01
+     7                    4.45175E-02      -2.13921E-01
+     8                    2.13415E-01       1.05584E-01
+     9                   -1.06794E-01       1.83807E-01
+    10                   -1.58917E-01      -4.77027E-02
+ 0 0 ****** Ala-D-Pro
+ 0 0 ****** Ala-D-Ala
+ 6 0  ************  A-G
+     1                   -5.35331E-01       3.07619E-01
+     2                   -4.40634E-03       2.42563E-01
+     3                    4.08626E-01      -1.26381E-01
+     4                   -3.75632E-01      -1.24731E-01
+     5                    1.54159E-01      -4.34413E-02
+     6                   -5.10726E-03      -8.98940E-02
+ 6 0  ************  A-A
+     1                    7.57412E-01       2.41619E-01
+     2                    3.16517E-01      -4.83719E-01
+     3                    2.94869E-01      -3.00853E-02
+     4                   -1.18430E-01       6.30789E-02
+     5                    1.39669E-02       6.86930E-02
+     6                    5.15960E-03       2.89140E-02
+10 0  ************  A-P
+     1                    1.24599E+00       3.28913E+00
+     2                    3.71946E-01       6.21240E-01
+     3                    1.72894E-01       5.10551E-01
+     4                   -4.30010E-01       1.34074E-01
+     5                   -1.04165E-01      -1.24492E-01
+     6                    1.84767E-01       1.76351E-01
+     7                    9.14037E-02       1.45966E-01
+     8                    2.88613E-01       2.65632E-01
+     9                   -5.37851E-02       5.01514E-01
+    10                   -2.33602E-01       1.43541E-01
+ 0 0 ** Pro-D-Por
+ 0 0 ** Pro-D-Ala
+10 0  ************  P-G
+     1                    2.12359E-02       4.05506E-02
+     2                   -1.19424E-01       2.91087E-01
+     3                    3.81770E-01      -1.11839E-01
+     4                   -9.75339E-02      -7.60089E-02
+     5                   -5.00214E-02       3.42037E-02
+     6                    8.12296E-02       3.98713E-02
+     7                   -1.21613E-02      -4.57682E-02
+     8                    6.95870E-03       2.28245E-02
+     9                    2.02598E-02      -2.00100E-02
+    10                   -1.48685E-02      -1.09627E-02
+10 0  ************  P-A
+     1                   -1.44568E+00       4.48810E-01
+     2                    2.44809E-01      -9.84525E-02
+     3                    7.10743E-02      -7.82747E-02
+     4                    6.10521E-02       1.26535E-01
+     5                   -1.06073E-01      -5.66209E-02
+     6                   -2.54567E-02       1.39995E-01
+     7                    8.12043E-02       4.96622E-02
+     8                   -1.02693E-01       2.65604E-02
+     9                   -4.64168E-02      -6.09468E-02
+    10                   -1.28754E-01      -4.35563E-02
+10 0  ************  P-P
+     1                    4.99994E+00       1.02894E+00
+     2                    3.01919E+00      -1.08282E+00
+     3                    1.44640E+00      -1.36232E+00
+     4                    1.53375E-01      -8.06450E-01
+     5                   -1.13926E+00      -2.92452E-01
+     6                   -2.18888E+00      -1.79960E-01
+     7                   -2.71687E+00       2.89616E-01
+     8                   -2.52591E+00       9.09040E-01
+     9                   -1.45928E+00       1.12958E+00
+    10                   -4.89916E-01       3.69826E-01
diff --git a/source/unres/src_MD-M/chainbuild.F b/source/unres/src_MD-M/chainbuild.F

index 157baa9..9502509 100644 (file)
--- a/source/unres/src_MD-M/chainbuild.F
+++ b/source/unres/src_MD-M/chainbuild.F
@@ -18,124 +18,30 @@ C Set lprn=.true. for debugging
        lprn = .false.
        perbox=.false.
        fail=.false.
-      print *, 'enter chainbuild' 
        call chainbuild_cart
        return
        end
-#ifdef DEBUG
-      if (perbox) then
-      cost=dcos(theta(3))
-      sint=dsin(theta(3))
-      print *,'before refsys'
-      call refsys(2,3,4,e1,e2,e3,fail)
-      print *,'after refsys'
-          if (fail) then
-            e2(1)=0.0d0
-            e2(2)=1.0d0
-            e2(3)=0.0d0
-          endif
-      dc(1,0)=c(1,1)
-      dc(2,0)=c(2,1)
-      dc(3,0)=c(3,1)
-      print *,'dc',dc(1,0),dc(2,0),dc(3,0)
-      dc(1,1)=c(1,2)-c(1,1)
-      dc(2,1)=c(2,2)-c(2,1)
-      dc(3,1)=c(3,2)-c(3,1)
-      dc(1,2)=c(1,3)-c(1,2)
-      dc(2,2)=c(2,3)-c(2,2)
-      dc(3,2)=c(3,3)-c(3,2)
-      t(1,1,1)=e1(1)
-      t(1,2,1)=e1(2)
-      t(1,3,1)=e1(3)
-      t(2,1,1)=e2(1)
-      t(2,2,1)=e2(2)
-      t(2,3,1)=e2(3)
-      t(3,1,1)=e3(1)
-      t(3,2,1)=e3(2)
-      t(3,3,1)=e3(3)
-      veclen=0.0d0
-      do i=1,3
-       veclen=veclen+(c(i,2)-c(i,1))**2
-      enddo
-      veclen=sqrt(veclen)
-      r(1,1,1)= 1.0D0
-      r(1,2,1)= 0.0D0
-      r(1,3,1)= 0.0D0
-      r(2,1,1)= 0.0D0
-      r(2,2,1)= 1.0D0
-      r(2,3,1)= 0.0D0
-      r(3,1,1)= 0.0D0
-      r(3,2,1)= 0.0D0
-      r(3,3,1)= 1.0D0
-      do i=1,3
-        do j=1,3
-          rt(i,j,1)=t(i,j,1)
-        enddo
-      enddo
-      do i=1,3
-        do j=1,3
-          prod(i,j,1)=0.0D0
-          prod(i,j,2)=t(i,j,1)
-        enddo
-        prod(i,i,1)=1.0D0
-      enddo
-        call locate_side_chain(2)
-      do i=4,nres
-#ifdef OSF
-      theti=theta(i)
-      if (theti.ne.theti) theti=100.0
-      phii=phi(i)
-      if (phii.ne.phii) phii=180.0
-#else
-      theti=theta(i)
-      phii=phi(i)
-#endif
-      cost=dcos(theti)
-      sint=dsin(theti)
-      cosphi=dcos(phii)
-      sinphi=dsin(phii)
-* Define the matrices of the rotation about the virtual-bond valence angles
-* theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this
-* program), R(i,j,k), and, the cumulative matrices of rotation RT
-      t(1,1,i-2)=-cost
-      t(1,2,i-2)=-sint
-      t(1,3,i-2)= 0.0D0
-      t(2,1,i-2)=-sint
-      t(2,2,i-2)= cost
-      t(2,3,i-2)= 0.0D0
-      t(3,1,i-2)= 0.0D0
-      t(3,2,i-2)= 0.0D0
-      t(3,3,i-2)= 1.0D0
-      r(1,1,i-2)= 1.0D0
-      r(1,2,i-2)= 0.0D0
-      r(1,3,i-2)= 0.0D0
-      r(2,1,i-2)= 0.0D0
-      r(2,2,i-2)=-cosphi
-      r(2,3,i-2)= sinphi
-      r(3,1,i-2)= 0.0D0
-      r(3,2,i-2)= sinphi
-      r(3,3,i-2)= cosphi
-      rt(1,1,i-2)=-cost
-      rt(1,2,i-2)=-sint
-      rt(1,3,i-2)=0.0D0
-      rt(2,1,i-2)=sint*cosphi
-      rt(2,2,i-2)=-cost*cosphi
-      rt(2,3,i-2)=sinphi
-      rt(3,1,i-2)=-sint*sinphi
-      rt(3,2,i-2)=cost*sinphi
-      rt(3,3,i-2)=cosphi
-        call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1))
-      do j=1,3
-        dc_norm(j,i-1)=prod(j,1,i-1)
-        dc(j,i-1)=vbld(i)*prod(j,1,i-1)
-      enddo
-        call locate_side_chain(i-1)
-       enddo
-      else
-C
-C Define the origin and orientation of the coordinate system and locate the
+C#ifdef DEBUG
+C      if (perbox) then
  C first three CA's and SC(2).
  C
+      subroutine chainbuild_extconf
+C 
+C Build the virtual polypeptide chain. Side-chain centroids are moveable.
+C As of 2/17/95.
+C
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.CHAIN'
+      include 'COMMON.LOCAL'
+      include 'COMMON.GEO'
+      include 'COMMON.VAR'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.NAMES'
+      include 'COMMON.INTERACT'
+      double precision e1(3),e2(3),e3(3)
+      logical lprn,perbox,fail
+
        call orig_frame
  *
  * Build the alpha-carbon chain.
@@ -175,11 +81,11 @@ C
        enddo   
   1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
  
-      endif
+C      endif
        endif
        return
        end
-#endif
+C#endif
  c-------------------------------------------------------------------------
        subroutine orig_frame
  C
diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F

index ab7b808..39c718e 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -963,7 +963,7 @@ c----------------------
            call MPI_Finalize(MPI_COMM_WORLD,IERROR)
            stop 'Error reading reference structure'
  #endif
-   39     call chainbuild
+   39     call chainbuild_extconf
            call setup_var
  czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
            nstart_sup=nnt
@@ -1082,7 +1082,10 @@ C initial geometry.
              enddo
              return
            else
+            write (iout,*) "Calling read_ang"
              call read_angles(inp,*36)
+            write (iout,*) "Calling chainbuild"
+            call chainbuild_extconf
            endif
            goto 37
     36     write (iout,'(a)') 'Error reading angle file.'
author	Cezary Czaplewski <czarek@chem.univ.gda.pl>
	Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)
committer	Cezary Czaplewski <czarek@chem.univ.gda.pl>
	Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)
PARAM/fourier_opt_iter1_7p_old-ext.parm	[new file with mode: 0644]	patch \| blob
PARAM/sc_GB_opt_iter1_7p_old-ext_lip.parm	[new file with mode: 0644]	patch \| blob
PARAM/theta_abinitio-ext-old.parm	[new file with mode: 0644]	patch \| blob
PARAM/tor_opt_iter1_7p_old-ext.parm	[new file with mode: 0644]	patch \| blob
source/unres/src_MD-M/chainbuild.F		patch \| blob \| history
source/unres/src_MD-M/readrtns_CSA.F		patch \| blob \| history