Merge branch 'lipid' into AFM

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 87be54f..0cf2755 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -70,6 +70,11 @@ c If reading not own parameters, skip assignment
       call reada(controlcard,"BTRISS",btriss,0.02D0)
       call reada(controlcard,"CTRISS",ctriss,1.0D0)
       dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+      write(iout,*) "ATRISS",atriss
+      write(iout,*) "BTRISS",btriss
+      write(iout,*) "CTRISS",ctriss
+      write(iout,*) "DTRISS",dtriss
+
 C      do i=1,maxres
 C        dyn_ss_mask(i)=.false.
 C      enddo
@@ -136,6 +141,8 @@ c
       wbond=ww(18)
       wsccor=ww(19)
       whpb=ww(15)
+      wstrain=ww(15)
+      wliptran=ww(22)
       endif
 
       call card_concat(controlcard,.false.)
@@ -207,7 +214,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia
 c and Stokes' radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp
+      read (ibond,*) vbldp0,vbldpdum,akp
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i)
@@ -219,7 +226,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) ijunk,vbldp0,akp,rjunk
+      read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i))
@@ -245,6 +252,11 @@ c
           enddo
         enddo
       endif
+       read(iliptranpar,*) pepliptran
+       do i=1,ntyp
+       read(iliptranpar,*) liptranene(i)
+       enddo
+       close(iliptranpar)
 #ifdef CRYST_THETA
 C
 C Read the parameters of the probability distribution/energy expression 
@@ -389,7 +401,7 @@ C
         enddo
       enddo
       enddo
-      write (iout,*) "KURWA1"
+C      write (iout,*) "KURWA1"
       do iblock=1,2
       do i=0,nthetyp
         do j=-nthetyp,nthetyp
@@ -413,7 +425,7 @@ C
           enddo
         enddo
       enddo
-       write(iout,*) "KURWA1.1"
+C       write(iout,*) "KURWA1.1"
 C
 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 C coefficients of theta-and-gamma-dependent terms are zero.
@@ -433,7 +445,7 @@ C
         aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
       enddo
-       write(iout,*) "KURWA1.5"
+C       write(iout,*) "KURWA1.5"
 C Substitution for D aminoacids from symmetry.
       do iblock=1,2
       do i=-nthetyp,0
@@ -512,7 +524,7 @@ C
       call flush(iout)
       endif
 #endif
-      write(iout,*) 'KURWA2'
+C      write(iout,*) 'KURWA2'
 #ifdef CRYST_SC
 C
 C Read the parameters of the probability distribution/energy expression
@@ -620,7 +632,7 @@ C
       enddo
 #endif
       close(irotam)
-      write (iout,*) 'KURWAKURWA'
+C      write (iout,*) 'KURWAKURWA'
 #ifdef CRYST_TOR
 C
 C Read torsional parameters in old format
@@ -1095,6 +1107,13 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*)(sigii(i),i=1,ntyp)
       read (isidep,*)(chip(i),i=1,ntyp)
       read (isidep,*)(alp(i),i=1,ntyp)
+      do i=1,ntyp
+       read (isidep,*)(epslip(i,j),j=i,ntyp)
+C       print *,"WARNING!!"
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
+      enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -1133,6 +1152,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=2,ntyp
         do j=1,i-1
          eps(i,j)=eps(j,i)
+          epslip(i,j)=epslip(j,i)
         enddo
       enddo
       do i=1,ntyp
@@ -1150,6 +1170,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=1,ntyp
        do j=i,ntyp
          epsij=eps(i,j)
+          epsijlip=epslip(i,j)
          if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
            rrij=sigma(i,j)
           else
@@ -1161,10 +1182,16 @@ C Calculate the "working" parameters of SC interactions.
          epsij=eps(i,j)
          sigeps=dsign(1.0D0,epsij)
          epsij=dabs(epsij)
-         aa(i,j)=epsij*rrij*rrij
-         bb(i,j)=-sigeps*epsij*rrij
-         aa(j,i)=aa(i,j)
-         bb(j,i)=bb(i,j)
+         aa_aq(i,j)=epsij*rrij*rrij
+         bb_aq(i,j)=-sigeps*epsij*rrij
+         aa_aq(j,i)=aa_aq(i,j)
+         bb_aq(j,i)=bb_aq(i,j)
+          sigeps=dsign(1.0D0,epsijlip)
+          epsijlip=dabs(epsijlip)
+          aa_lip(i,j)=epsijlip*rrij*rrij
+          bb_lip(i,j)=-sigeps*epsijlip*rrij
+          aa_lip(j,i)=aa_lip(i,j)
+          bb_lip(j,i)=bb_lip(i,j)
          if (ipot.gt.2) then
            sigt1sq=sigma0(i)**2
            sigt2sq=sigma0(j)**2
@@ -1274,7 +1301,7 @@ C      V3SS = 13.7d0
       write (iout,*) dyn_ss,'dyndyn'
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
-        write(iout,*) akcm,whpb,wsc,'KURWA'
+C        write(iout,*) akcm,whpb,wsc,'KURWA'
         Ht=Ht/wsc-0.25*eps(1,1)
 
         akcm=akcm*whpb/wsc