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 574552c..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
@@ -949,14 +974,14 @@ c        B2(1,-i)  =b(2)
 c        B2(2,-i)  =-b(4)
         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) =-b(3,i)
+C        B1tilde(2,-i) =b(5,i)
         b1tilde(1,i)=0.0d0
         b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2,i)
         B2(2,i)  = b(4,i)
-        B2(1,-i)  =b(2,i)
-        B2(2,-i)  =-b(4,i)
+C        B2(1,-i)  =b(2,i)
+C        B2(2,-i)  =-b(4,i)
 
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
@@ -1130,11 +1155,12 @@ 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 +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)