implementation of czybyszeb grad ok

[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 e156c97..438f544 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -784,22 +784,34 @@ C read Czybyshev torsional parameters
         do i=1,nkcctyp
          do j=1,nkcctyp
 C first we read the cos and sin gamma parameters
-          read (itorkcc,*,end=121,err=121) nterm_kcc(j,i)
+          read (itorkcc,*,end=121,err=121) 
+     &    nterm_kcc(j,i),nterm_kcc_Tb(j,i)
+C           read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i)
            do k=1,nterm_kcc(j,i)
-             read (itorkcc,*,end=121,err=121) 
-     &        v1_kcc(k,j,i),v2_kcc(k,j,i)
+           do l=1,nterm_kcc_Tb(j,i)
+             read (itorkcc,*,end=121,err=121)
+     &        v1_chyb(l,k,j,i)
+           enddo
+           do l=1,nterm_kcc_Tb(j,i)
+             read (itorkcc,*,end=121,err=121)
+     &        v2_chyb(l,k,j,i)
            enddo
-C now Czybyshev parameters
-           read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i)
-           do k=1,nterm_kcc_Tb(j,i)
              read (itorkcc,*,end=121,err=121) 
-     &        v1_chyb(k,j,i),v2_chyb(k,j,i)
+     &        v1_kcc(k,j,i)
+             read (itorkcc,*,end=121,err=121)
+     &         v2_kcc(k,j,i)
            enddo
           enddo
          enddo
 C here will be the apropriate recalibrating for D-aminoacid
-
-
+C        read (ithetkcc,*,end=121,err=121) nkcctyp
+        do i=1,nkcctyp
+        read (ithetkcc,*,end=121,err=121) nbend_kcc_Tb(i)
+           do j=1,nbend_kcc_Tb(i)
+         read (ithetkcc,*,end=121,err=121)
+     &     v1bend_chyb(j,i)
+           enddo
+        enddo
 C Read of Side-chain backbone correlation parameters
 C Modified 11 May 2012 by Adasko
 CCC