correction of correlation potentials

diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index 3f1b981..5515058 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -27,7 +27,7 @@ C           surface
       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
      &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
       integer nloctyp
-      common/fourier/ b1(2,maxres),b2(2,maxres),
+      common/fourier/ b1(2,maxres),b2(2,maxres),b(13,0:maxtor),
      &    bnew1(3,2,-maxtor:maxtor),bnew2(3,2,-maxtor:maxtor),
      &    cc(2,2,-maxtor:maxtor),
      &    dd(2,2,-maxtor:maxtor),eeold(2,2,-maxtor:maxtor),

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index e97e78f..af14adb 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2499,12 +2499,26 @@ c       write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
 c       write(iout,*)  'b1=',b1(1,i-2)
 c       write (iout,*) 'theta=', theta(i-1)
        enddo
+#else
+        b1(1,i-2)=b(3,iti)
+        b1(2,i-2)=b(5,iti)
+        b2(1,i-2)=b(2,iti)
+        b2(2,i-2)=b(4,iti)
+       b1tilde(1,i-2)=b1(1,i-2)
+       b1tilde(2,i-2)=-b1(2,i-2)
+       b2tilde(1,i-2)=b2(1,i-2)
+       b2tilde(2,i-2)=-b2(2,i-2)
+        EE(1,2,i-2)=eeold(1,2,iti)
+        EE(2,1,i-2)=eeold(2,1,iti)
+        EE(2,2,i-2)=eeold(2,2,iti)
+        EE(1,1,i-2)=eeold(1,1,iti)
+      enddo
+#endif
 #ifdef PARMAT
       do i=ivec_start+2,ivec_end+2
 #else
       do i=3,nres+1
 #endif
-#endif
         if (i .lt. nres+1) then
           sin1=dsin(phi(i))
           cos1=dcos(phi(i))

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 9ed2676..43ceeac 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -31,7 +31,7 @@ C
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint,LaTeX
       dimension blower(3,3,maxlob)
-      dimension b(13)
+C      dimension b(13)
       character*3 lancuch,ucase
 C
 C For printing parameters after they are read set the following in the UNRES
@@ -910,7 +910,7 @@ C
 
       do i=0,nloctyp-1
         read (ifourier,*,end=115,err=115)
-        read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+        read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13)
 #ifdef NEWCORR
         read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
         read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
@@ -920,7 +920,7 @@ C
 #endif 
         if (lprint) then
         write (iout,*) 'Type',i
-        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
         endif
 c        B1(1,i)  = b(3)
 c        B1(2,i)  = b(5)
@@ -941,64 +941,64 @@ c        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)
+        CC(1,1,i)= b(7,i)
+        CC(2,2,i)=-b(7,i)
+        CC(2,1,i)= b(9,i)
+        CC(1,2,i)= b(9,i)
+        CC(1,1,-i)= b(7,i)
+        CC(2,2,-i)=-b(7,i)
+        CC(2,1,-i)=-b(9,i)
+        CC(1,2,-i)=-b(9,i)
 c        CC(1,1,i)=0.0d0
 c        CC(2,2,i)=0.0d0
 c        CC(2,1,i)=0.0d0
 c        CC(1,2,i)=0.0d0
-        Ctilde(1,1,i)=b(7)
-        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)
+        Ctilde(1,1,i)=b(7,i)
+        Ctilde(1,2,i)=b(9,i)
+        Ctilde(2,1,i)=-b(9,i)
+        Ctilde(2,2,i)=b(7,i)
+        Ctilde(1,1,-i)=b(7,i)
+        Ctilde(1,2,-i)=-b(9,i)
+        Ctilde(2,1,-i)=b(9,i)
+        Ctilde(2,2,-i)=b(7,i)
 
 c        Ctilde(1,1,i)=0.0d0
 c        Ctilde(1,2,i)=0.0d0
 c        Ctilde(2,1,i)=0.0d0
 c        Ctilde(2,2,i)=0.0d0
-        DD(1,1,i)= b(6)
-        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)
+        DD(1,1,i)= b(6,i)
+        DD(2,2,i)=-b(6,i)
+        DD(2,1,i)= b(8,i)
+        DD(1,2,i)= b(8,i)
+        DD(1,1,-i)= b(6,i)
+        DD(2,2,-i)=-b(6,i)
+        DD(2,1,-i)=-b(8,i)
+        DD(1,2,-i)=-b(8,i)
 c        DD(1,1,i)=0.0d0
 c        DD(2,2,i)=0.0d0
 c        DD(2,1,i)=0.0d0
 c        DD(1,2,i)=0.0d0
-        Dtilde(1,1,i)=b(6)
-        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)
+        Dtilde(1,1,i)=b(6,i)
+        Dtilde(1,2,i)=b(8,i)
+        Dtilde(2,1,i)=-b(8,i)
+        Dtilde(2,2,i)=b(6,i)
+        Dtilde(1,1,-i)=b(6,i)
+        Dtilde(1,2,-i)=-b(8,i)
+        Dtilde(2,1,-i)=b(8,i)
+        Dtilde(2,2,-i)=b(6,i)
 
 c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
 c        Dtilde(2,2,i)=0.0d0
-        EEold(1,1,i)= b(10)+b(11)
-        EEold(2,2,i)=-b(10)+b(11)
-        EEold(2,1,i)= b(12)-b(13)
-        EEold(1,2,i)= b(12)+b(13)
-        EEold(1,1,-i)= b(10)+b(11)
-        EEold(2,2,-i)=-b(10)+b(11)
-        EEold(2,1,-i)=-b(12)+b(13)
-        EEold(1,2,-i)=-b(12)-b(13)
+        EEold(1,1,i)= b(10,i)+b(11,i)
+        EEold(2,2,i)=-b(10,i)+b(11,i)
+        EEold(2,1,i)= b(12,i)-b(13,i)
+        EEold(1,2,i)= b(12,i)+b(13,i)
+        EEold(1,1,-i)= b(10,i)+b(11,i)
+        EEold(2,2,-i)=-b(10,i)+b(11,i)
+        EEold(2,1,-i)=-b(12,i)+b(13,i)
+        EEold(1,2,-i)=-b(12,i)-b(13,i)
         write(iout,*) "TU DOCHODZE"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0