X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=438f544935800998d7e26ca758834ae37d5d0d79;hb=4d529be4ef1a7949c746d81eba8150defe9d005d;hp=c881425f9d6fd9d765060de2f24f5f7fbabd7812;hpb=7a3dca9a7528511e9cc31548c1439c3feb47268c;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index c881425..438f544 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -775,6 +775,43 @@ C Martix of D parameters for two dimesional fourier series
       enddo
       endif
 #endif
+C read Czybyshev torsional parameters
+        read (itorkcc,*,end=121,err=121) nkcctyp
+        read (itorkcc,*,end=121,err=121) (itortyp_kcc(i),i=1,ntyp)
+        do i=-ntyp,-1
+        itortyp_kcc(i)=-itortyp_kcc(-i)
+        enddo
+        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),nterm_kcc_Tb(j,i)
+C           read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i)
+           do k=1,nterm_kcc(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
+             read (itorkcc,*,end=121,err=121) 
+     &        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
@@ -1130,11 +1167,12 @@ C---------------------- GB or BP potential -----------------------------
 C now we start reading lipid
       do i=1,ntyp
        read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp)
-       print *,"WARNING!!"
-       do j=1,ntyp
-       epslip(i,j)=epslip(i,j)+0.05d0
-       enddo
+C       print *,"WARNING!!"
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
       enddo
+      write(iout,*) epslip(1,1),"OK?"
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
 	do i=1,ntyp
@@ -1375,6 +1413,8 @@ C      endif
   118 write (iout,*) "Error reading SCp interaction parameters."
       goto 999
   119 write (iout,*) "Error reading SCCOR parameters"
+      go to 999
+  121 write (iout,*) "Error in Czybyshev parameters"
   999 continue
 #ifdef MPI
       call MPI_Finalize(Ierror)