Merge branch 'multichain' of mmka:unres into lipid

[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 9db9b60..1244d5d 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -59,7 +59,7 @@ 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,mp,ip,pstok
+      read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
@@ -71,7 +71,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+      read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
@@ -97,6 +97,12 @@ c
           enddo
         enddo
       endif
+C reading lipid parameters
+       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 
@@ -991,21 +997,22 @@ c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
 c        Dtilde(2,2,i)=0.0d0
-        EE(1,1,i)= b(10)+b(11)
-        EE(2,2,i)=-b(10)+b(11)
-        EE(2,1,i)= b(12)-b(13)
-        EE(1,2,i)= b(12)+b(13)
-        EE(1,1,-i)= b(10)+b(11)
-        EE(2,2,-i)=-b(10)+b(11)
-        EE(2,1,-i)=-b(12)+b(13)
-        EE(1,2,-i)=-b(12)-b(13)
-
+        EEold(1,1,i)= b(10)+b(11)
+        EEold(2,2,i)=-b(10)+b(11)
+        EEold(2,1,i)= b(12)-b(13)
+        EEold(1,2,i)= b(12)+b(13)
+        EEold(1,1,-i)= b(10)+b(11)
+        EEold(2,2,-i)=-b(10)+b(11)
+        EEold(2,1,-i)=-b(12)+b(13)
+        EEold(1,2,-i)=-b(12)-b(13)
+        write(iout,*) "TU DOCHODZE"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
+c      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
@@ -1023,10 +1030,11 @@ c        ee(2,1,i)=ee(1,2,i)
         enddo
         write(iout,*) 'EE'
         do j=1,2
-          write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+          write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
         enddo
       enddo
       endif
+c      lprint=.false.
 
 C 
 C Read electrostatic-interaction parameters
@@ -1105,6 +1113,14 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
       read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
       read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+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)+0.5d0
+       enddo
+      enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -1171,10 +1187,17 @@ 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)
+          epsijlip=epslip(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
@@ -1207,7 +1230,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
           endif
          if (lprint) then
             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
-     &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+     &      restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j),
      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
          endif
         enddo
@@ -1311,6 +1334,8 @@ c      v3ss=0.0d0
       goto 999
   116 write (iout,*) "Error reading electrostatic energy parameters."
       goto 999
+ 1161 write (iout,*) "Error reading electrostatic energy parameters.Lip"
+      goto 999
   117 write (iout,*) "Error reading side chain interaction parameters."
       goto 999
   118 write (iout,*) "Error reading SCp interaction parameters."