Zmiana w wham-m dla pola Yi

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 70e22f4..a0c2f84 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5066,7 +5066,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -5280,9 +5280,9 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci(k)=0.0d0
          do j=1,3
            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
-     &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
-     &     *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -7999,7 +7999,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 184194c..cef1701 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -115,7 +115,17 @@ set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 # WHAM preprocesor flags
 #=========================================
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
+
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
 # System specific flags

diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM
index a65a246..88b480f 100644 (file)
--- a/source/wham/src-M/COMMON.ALLPARM
+++ b/source/wham/src-M/COMMON.ALLPARM
@@ -20,7 +20,7 @@
      & -maxthetyp1:maxthetyp1,2,max_parm),
      & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
      & -maxthetyp1:maxthetyp1,
-     & maxthetyp1,2,max_parm),
+     & -maxthetyp1:maxthetyp1,2,max_parm),
      & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
      & -maxthetyp1:maxthetyp1,
      & -maxthetyp1:maxthetyp1,2,max_parm),
@@ -83,7 +83,7 @@
      & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
      & -maxtor:maxtor,2,max_parm),
      & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
-     & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm),
+     & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm),
      & ntheterm2_all(max_parm),ntheterm3_all(max_parm),
      & nsingle_all(max_parm),ndouble_all(max_parm),
      & nntheterm_all(max_parm),

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index b2b64d5..84f725c 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -295,6 +295,7 @@ C
 C Read the parameters of Utheta determined from ab initio surfaces
 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
+      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@ -302,6 +303,7 @@ C
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
+      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp
@@ -420,14 +422,14 @@ C
               write (iout,'(//a,10x,a)') " l","a[l]"
               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k,iblock),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k,iblock)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3

diff --git a/source/wham/src-M/store_parm.F b/source/wham/src-M/store_parm.F
index fa9d1d7..8c44422 100644 (file)
--- a/source/wham/src-M/store_parm.F
+++ b/source/wham/src-M/store_parm.F
@@ -107,16 +107,16 @@ c Store bond angle parameters
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                if iblock.eq.1 then
+                if (iblock.eq.1) then
                  ffthet_all1(mm,m,l,i,j,k,iparm)=
      &   ffthet(mm,m,l,i,j,k,iblock)
                  ggthet_all1(mm,m,l,i,j,k,iparm)=
-     &ggthet(mm,m,l,i,j,k)
+     &ggthet(mm,m,l,i,j,k,iblock)
                   else
                  ffthet_all2(mm,m,l,i,j,k,iparm)=
      &   ffthet(mm,m,l,i,j,k,iblock)
                  ggthet_all2(mm,m,l,i,j,k,iparm)=
-     &ggthet(mm,m,l,i,j,k)
+     &ggthet(mm,m,l,i,j,k,iblock)
                   endif
                 enddo
               enddo
@@ -378,7 +378,7 @@ c Restore bond angle parameters
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                if iblock.eq.1 then
+                if (iblock.eq.1) then
                  ffthet(mm,m,l,i,j,k,iblock)=
      &ffthet_all1(mm,m,l,i,j,k,iparm)
                  ggthet(mm,m,l,i,j,k,iblock)=