new ecat_prot energy is computed

diff --git a/PARAM/K_fin.parm b/PARAM/K_fin.parm
new file mode 100644 (file)
index 0000000..dc12c5a
--- /dev/null
+++ b/PARAM/K_fin.parm
@@ -0,0 +1,141 @@
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+8.07470E+00 3.44261E+00 6.85255E-01 0.00000E+00 9.99993E-01 0.00000E+00 4.51338E+00 6.24723E+00 4.45276E+00 5.19853E+00 5.12496E+00 0.00000E+00 -5.40305E-01 0.00000E+00 1 0 0 0 0 1.81986E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.88377E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.32054E+00 0.00000E+00 0.0
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+4.59516E+00 3.14732E+00 8.56890E-01 0.00000E+00 9.99532E-01 0.00000E+00 1.22940E+00 4.57765E+00 1.99552E+00 5.26294E+00 4.99763E+00 0.00000E+00 -5.18393E-01 0.00000E+00 1 0 0 0 0 3.73285E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 2.92577E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 9.89034E+00 0.00000E+00 0.0
+1.47427E+00 3.32149E+00 4.54633E-01 0.00000E+00 9.99918E-01 0.00000E+00 1.16456E+00 5.98288E+00 3.04847E-01 5.36721E+00 4.43847E+00 0.00000E+00 6.40425E-01 0.00000E+00 1 0 0 0 0 3.46574E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 5.55285E-02 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.35203E-01 0.0
+1.24379E+00 3.22088E+00 7.69220E-01 0.00000E+00 -2.17032E-01 0.00000E+00 2.70256E+00 6.32117E+00 2.47293E+00 5.32763E+00 4.74447E+00 0.00000E+00 5.05023E-01 0.00000E+00 1 0 0 0 0 3.46574E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 5.55281E-02 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.79680E+00 0.0
+1.18487E-01 4.39399E+00 2.43301E-01 0.00000E+00 -8.72115E-01 0.00000E+00 1.03998E+00 2.83643E-01 9.68730E-01 5.93638E-02 4.10823E+00 0.00000E+00 3.75103E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0
+3.64909E-02 4.67569E+00 5.86508E-01 0.00000E+00 -9.35835E-01 0.00000E+00 3.95581E+00 5.48123E+00 5.86862E+00 5.01210E+00 4.68730E+00 0.00000E+00 6.72458E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0
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+1.02590E-01 4.86261E+00 1.30841E-01 0.00000E+00 4.93364E-01 0.00000E+00 9.04221E+00 4.53164E+00 8.09075E+00 5.28387E-02 2.97958E+00 0.00000E+00 -3.96506E-02 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0
+8.07470E+00 3.44261E+00 6.85255E-01 0.00000E+00 9.99993E-01 0.00000E+00 4.51338E+00 6.24723E+00 4.45276E+00 5.19853E+00 5.12496E+00 0.00000E+00 -5.40305E-01 0.00000E+00 1 0 0 0 0 1.81986E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.88377E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.32054E+00 0.00000E+00 0.0
+8.07470E+00 3.44261E+00 6.85255E-01 0.00000E+00 9.99993E-01 0.00000E+00 4.51338E+00 6.24723E+00 4.45276E+00 5.19853E+00 5.12496E+00 0.00000E+00 -5.40305E-01 0.00000E+00 1 0 0 0 0 1.81986E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.88377E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.32054E+00 0.00000E+00 0.0
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diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 7006816..0d12454 100644 (file)
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -72,7 +72,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
 #  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
-  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays" ) 
+  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays" ) 
 #  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")

diff --git a/source/unres/data/control_data.F90 b/source/unres/data/control_data.F90
index 4f2203f..541a507 100644 (file)
--- a/source/unres/data/control_data.F90
+++ b/source/unres/data/control_data.F90
@@ -30,7 +30,7 @@
 !      common /cntrl/
       integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
        icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr,shield_mode,&
-       tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode
+       tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode,oldion
       logical :: minim,refstr,pdbref,overlapsc,&
        energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
        vdisulf,searchsc,lmuca,dccart,extconf,out1file,&

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index 8bfb4dd..8f88483 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -404,7 +404,7 @@
 !           sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
 !           epsintabcat,debaykapcat
         integer,dimension(:),allocatable :: ichargecat
-        integer oldion
+!        integer oldion
 
         real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
            epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborncat,&

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 5c9aacf..91ca96b 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -850,8 +850,11 @@
       else
       call ecatcat(ecationcation)
       endif
+      if (oldion.gt.0) then
       call ecat_prot(ecation_prot)
-      call ecats_prot_amber(ecations_prot_amber)
+      else
+      call ecats_prot_amber(ecation_prot)
+      endif
       if (nres_molec(2).gt.0) then
       call eprot_sc_base(escbase)
       call epep_sc_base(epepbase)
@@ -934,7 +937,7 @@
       energia(47)=epepbase
       energia(48)=escpho
       energia(49)=epeppho
-      energia(50)=ecations_prot_amber
+!      energia(50)=ecations_prot_amber
       call sum_energy(energia,.true.)
       if (dyn_ss) call dyn_set_nss
 !      print *," Processor",myrank," left SUM_ENERGY"
@@ -1061,7 +1064,7 @@
       epepbase=energia(47)
       escpho=energia(48)
       epeppho=energia(49)
-      ecations_prot_amber=energia(50)
+!      ecations_prot_amber=energia(50)
 
 !      energia(41)=ecation_prot
 !      energia(42)=ecationcation
@@ -1080,7 +1083,7 @@
        +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
        +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
        +wcatprot*ecation_prot+wcatcat*ecationcation+wscbase*escbase&
-       +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ecations_prot_amber
+       +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) &
        +wang*ebe+wtor*etors+wscloc*escloc &
@@ -1094,7 +1097,7 @@
        +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
        +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
        +wcatprot*ecation_prot+wcatcat*ecationcation+wscbase*escbase&
-       +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho+ecations_prot_amber
+       +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
 #endif
       energia(0)=etot
 ! detecting NaNQ
@@ -1281,7 +1284,7 @@
       epepbase=energia(47)
       escpho=energia(48)
       epeppho=energia(49)
-      ecations_prot_amber=energia(50)
+!      ecations_prot_amber=energia(50)
 #ifdef SPLITELE
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,&
         estr,wbond,ebe,wang,&
@@ -1297,7 +1300,7 @@
         etors_d_nucl,wtor_d_nucl,ecorr_nucl,wcorr_nucl,&
         ecorr3_nucl,wcorr3_nucl,ecation_prot,wcatprot,ecationcation,wcatcat, &
         escbase,wscbase,epepbase,wpepbase,escpho,wscpho,epeppho,wpeppho,&
-        ecations_prot_amber,etot
+        etot
    10 format (/'Virtual-chain energies:'// &
        'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ &
        'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ &
@@ -1360,7 +1363,7 @@
         etors_d_nucl,wtor_d_nucl,ecorr_nucl,wcorr_nucl,&
         ecorr3_nucl,wcorr3_nucl,ecation_prot,wcatprot,ecationcation,wcatcat,  &
         escbase,wscbase,epepbase,wpepbase,escpho,wscpho,epeppho,wpeppho,&
-        ecations_prot_amber,etot
+        etot
    10 format (/'Virtual-chain energies:'// &
        'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ &
        'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ &
@@ -22752,7 +22755,7 @@
        end subroutine ecatcat
 !---------------------------------------------------------------------------
 ! new for K+
-      subroutine ecats_prot_amber(ecations_prot_amber)
+      subroutine ecats_prot_amber(evdw)
 !      subroutine ecat_prot2(ecation_prot)
       use calc_data
       use comm_momo
@@ -23038,8 +23041,8 @@
        END DO
        erdxi = scalar( ertail(1), dC_norm(1,i+nres) )
        erdxj = scalar( ertail(1), dC_norm(1,j) )
-       facd1 = dtail(1,itypi,itypj) * vbld_inv(i+nres)
-       facd2 = dtail(2,itypi,itypj) * vbld_inv(j+nres)
+       facd1 = dtailcat(1,itypi,itypj) * vbld_inv(i+nres)
+       facd2 = dtailcat(2,itypi,itypj) * vbld_inv(j+nres)
        DO k = 1, 3
         pom = ertail(k)-facd1*(ertail(k)-erdxi*dC_norm(k,i+nres))
         gvdwx(k,i) = gvdwx(k,i) &
@@ -23090,7 +23093,7 @@
 
           ELSE IF ((isel.eq.2.and.   &
                iabs(Qi).eq.1).and.  &
-               nstate(itypi,itypj).eq.1) THEN
+               nstatecat(itypi,itypj).eq.1) THEN
 
 !c! Same charge-charge interaction ( +/+ or -/- )
           if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
@@ -23121,7 +23124,7 @@
 !
 !           CALL energy_quad(istate,eheadtail,Ecl,Egb,Epol,Fisocav,Elj,Equad)
        END IF  ! this endif ends the "catch the gly-gly" at the beggining of Fcav
-      evdw = evdw  + Fcav + eheadtail
+        evdw = evdw  + Fcav + eheadtail
 
        IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)') &
         restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,&
@@ -27232,7 +27235,7 @@
        adler = scalar( erhead_tail(1,2), dC_norm(1,i+nres) )
        facd1 = d1 * vbld_inv(i+nres)
        facd2 = d2 * vbld_inv(j)
-       facd3 = dtail(1,itypi,itypj) * vbld_inv(i+nres)
+       facd3 = dtailcat(1,itypi,itypj) * vbld_inv(i+nres)
        DO k = 1, 3
         condor = (erhead_tail(k,2) &
        + facd2 * (erhead_tail(k,2) - eagle * dC_norm(k,j)))
@@ -27472,7 +27475,7 @@
        real(kind=8) :: eheadtail,Egb,Ecl,Elj,Equad,Epol,Rb
        eps_out=80.0d0
        itypi = itype(i,1)
-       itypj = itype(j,1)
+       itypj = itype(j,5)
 !c! 1/(Gas Constant * Thermostate temperature) = BetaT
 !c! ENABLE THIS LINE WHEN USING CHECKGRAD!!!
 !c!       t_bath = 300
@@ -27516,7 +27519,7 @@
        a12sq = rborncat(itypi,itypj) * rborncat(itypj,itypi)
 !c!       a12sq = a12sq * a12sq
 !c! charge of amino acid itypi is...
-       Qi  = ichargecat(itypi)
+       Qi  = icharge(itypi)
        Qj  = ichargecat(itypj)
        Qij = Qi * Qj
 !c! chis1,2,12

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index a66638b..5f8c061 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -3250,14 +3250,21 @@
        allocate(nstatecat(ntyp,ntyp))
        allocate(debaykapcat(ntyp,ntyp))
 
-
+      if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
       if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
       if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
-
+      allocate (ichargecat(ntyp_molec(5)))
 ! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
        if (oldion.eq.0) then
+            if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
+            allocate(icharge(1:ntyp1))
+            read(iion,*) (icharge(i),i=1,ntyp)
+            else
+             read(iion,*) ijunk
+            endif
+
             do i=1,ntyp_molec(5)
-             read(iion,*) msc(i,5),restok(i,5)
+             read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
              print *,msc(i,5),restok(i,5)
             enddo
             ip(5)=0.2
@@ -4294,6 +4301,7 @@
       with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
       protein=index(controlcard,"PROTEIN").gt.0
       ions=index(controlcard,"IONS").gt.0
+      call readi(controlcard,'OLDION',oldion,1)
       nucleic=index(controlcard,"NUCLEIC").gt.0
       write (iout,*) "with_theta_constr ",with_theta_constr
       AFMlog=(index(controlcard,'AFM'))