correction of correlation potentials

[unres.git] / source / unres / src_MD-M / parmread.F

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 22236bc..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
@@ -591,7 +591,6 @@ C
       read (itorp,*,end=113,err=113) ntortyp,nterm_old
       if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
-      itortyp(ntyp1)=0
       do i=1,ntortyp
        do j=1,ntortyp
          read (itorp,'(a)')
@@ -908,97 +907,106 @@ C
         write (iout,*) "Coefficients of the cumulants"
       endif
       read (ifourier,*) nloctyp
+
       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)
+        read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
+        read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
+        read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+#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
-        B1(1,i)  = b(3)
-        B1(2,i)  = b(5)
-        B1(1,-i) = b(3)
-        B1(2,-i) = -b(5)
+c        B1(1,i)  = b(3)
+c        B1(2,i)  = b(5)
+c        B1(1,-i) = b(3)
+c        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(1,-i) =-b(3)
-        B1tilde(2,-i) =b(5)
+c        B1tilde(1,i) = b(3)
+c        B1tilde(2,i) =-b(5)
+c        B1tilde(1,-i) =-b(3)
+c        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)  = b(2)
+c        B2(2,i)  = b(4)
+c        B2(1,-i)  =b(2)
+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
-        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)
-        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)
-
+        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
 c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
+c      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
@@ -1016,10 +1024,11 @@ c        ee(2,1,i)=ee(1,2,i)
         enddo
         write(iout,*) 'EE'
         do j=1,2
-          write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+          write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
         enddo
       enddo
       endif
+c      lprint=.false.
 
 C 
 C Read electrostatic-interaction parameters