critical change for outer field potential -debug off

[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 2d2c23b..068897d 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -630,6 +630,7 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+      itortyp(ntyp1)=ntortyp
       do iblock=1,2
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
@@ -942,13 +943,18 @@ cc maxinter is maximum interaction sites
 #else
       read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
 c      write (iout,*) 'ntortyp',ntortyp
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
       maxinter=3
 cc maxinter is maximum interaction sites
+C NOW READING FOR LL aminoacid chirality
       do l=1,maxinter
       do i=1,nsccortyp
         do j=1,nsccortyp
           read (isccor,*,end=119,err=119)
      & nterm_sccor(i,j),nlor_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
           v0ijsccor=0.0d0
           si=-1.0d0
 
@@ -957,6 +963,9 @@ cc maxinter is maximum interaction sites
      &    ,v2sccor(k,l,i,j)
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
             si=-si
+            v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+            v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+
           enddo
           do k=1,nlor_sccor(i,j)
             read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
@@ -965,9 +974,53 @@ cc maxinter is maximum interaction sites
      &(1+vlor3sccor(k,i,j)**2)
           enddo
           v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,-j)=v0ijsccor
         enddo
       enddo
       enddo
+C NOW READING FOR LD aminoacid chirality
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=-nsccortyp,-1
+          read (isccor,*,end=119,err=119)
+     & nterm_sccor(i,j),nlor_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          v0ijsccor=0.0d0
+          si=-1.0d0
+
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            si=-si
+            v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+            v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+
+          enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
+          enddo
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,-j)=v0ijsccor
+        enddo
+      enddo
+      enddo
+C symetry for GLY
+             i=10
+             do l=1,maxinter
+                do j=-nsccortyp,-1
+                do k=1,nterm_sccor(i,j)
+                v1sccor(k,l,10,j)=v1sccor(k,l,10,-j)
+                v2sccor(k,l,10,j)=-v2sccor(k,l,10,-j)
+                v1sccor(k,l,j,10)=v1sccor(k,l,-j,10)
+                v2sccor(k,l,j,10)=-v2sccor(k,l,-j,10)
+               enddo
+              enddo
+             enddo
+
       close (isccor)
 
 #endif      
@@ -1037,22 +1090,26 @@ C
         write (iout,*) 'Type',i
         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)
-c        B1(1,-i) = b(3)
-c        B1(2,-i) = -b(5)
+        b(3,-i)= b(3,i)
+        b(5,-i)=-b(5,i)
+        b(4,-i)=-b(4,i)
+        b(2,-i)= b(2,i)     
+        B1(1,i)  = b(3,i)
+        B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
-c        B1tilde(1,i) = b(3)
-c        B1tilde(2,i) =-b(5)
-c        B1tilde(1,-i) =-b(3)
-c        B1tilde(2,-i) =b(5)
+        B1tilde(1,i) = b(3,i)
+        B1tilde(2,i) =-b(5,i)
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
-c        B2(1,i)  = b(2)
-c        B2(2,i)  = b(4)
-c        B2(1,-i)  =b(2)
-c        B2(2,-i)  =-b(4)
+        B2(1,i)  = b(2,i)
+        B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
 cc        B1tilde(1,i) = b(3,i)
 cc        B1tilde(2,i) =-b(5,i)
 C        B1tilde(1,-i) =-b(3,i)
@@ -1132,7 +1189,7 @@ 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.
+      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
@@ -1154,7 +1211,7 @@ c      lprint=.true.
         enddo
       enddo
       endif
-c      lprint=.false.
+      lprint=.false.
 
 C 
 C Read electrostatic-interaction parameters
@@ -1359,6 +1416,26 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
          endif
         enddo
       enddo
+      write(iout,*) "tube param"
+      read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep,
+     & ccavtubpep,dcavtubpep,tubetranenepep
+      sigmapeptube=sigmapeptube**6
+      sigeps=dsign(1.0D0,epspeptube)
+      epspeptube=dabs(epspeptube)
+      pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
+      pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
+      write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
+      do i=1,ntyp
+       read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+     & ccavtub(i),dcavtub(i),tubetranene(i)
+       sigmasctube=sigmasctube**6
+       sigeps=dsign(1.0D0,epssctube)
+       epssctube=dabs(epssctube)
+       sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
+       sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
+      write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
+      enddo
+
 #ifdef OLDSCP
 C
 C Define the SC-p interaction constants (hard-coded; old style)