adding of Czybyshev part 1

[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 ae4d710..e156c97 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -775,6 +775,31 @@ 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)
+           do k=1,nterm_kcc(j,i)
+             read (itorkcc,*,end=121,err=121) 
+     &        v1_kcc(k,j,i),v2_kcc(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)
+           enddo
+          enddo
+         enddo
+C here will be the apropriate recalibrating for D-aminoacid
+
+
 C Read of Side-chain backbone correlation parameters
 C Modified 11 May 2012 by Adasko
 CCC
@@ -1376,6 +1401,8 @@ 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)