newest dihed constr added

diff --git a/source/unres/Makefile b/source/unres/Makefile
index f791b80..42a1c56 100644 (file)
--- a/source/unres/Makefile
+++ b/source/unres/Makefile
@@ -5,7 +5,7 @@ INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 
 FC= ${INSTALL_DIR}/bin/mpif90
 
-OPT =  -O3 -ip 
+OPT =  -O3 -ip #-CA -CB
 
 #FFLAGS = -fpp -c ${OPT}  -I$(INSTALL_DIR)/include
 #-mcmodel large -check arg_temp_created -heap-arrays  -recursive
@@ -90,9 +90,10 @@ GAB: ${data} ${objects}
        ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-        -DSPLITELE -DLANG0 -DFIVEDIAG
-#E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
-E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_EL.exe
+        -DSPLITELE -DLANG0 
+#-DFIVEDIAG
+E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
+#E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_EL.exe
 E0LL2Y: ${data} ${objects}
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/unres/cinfo.f90 b/source/unres/cinfo.f90
index bef6c1b..79644a8 100644 (file)
--- a/source/unres/cinfo.f90
+++ b/source/unres/cinfo.f90
@@ -1,20 +1,20 @@
 ! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-! 0 40376 87
+! 0 40376 95
       subroutine cinfo
 !      include 'COMMON.IOUNITS'
       use io_units
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40376 build 87'
-      write(iout,*)'compiled Thu Apr 20 16:46:25 2017'
+      write(iout,*)'Version 0.40376 build 95'
+      write(iout,*)'compiled Tue Feb  6 15:54:51 2018'
       write(iout,*)'compiled by emilial@piasek4'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 3.2.0-124-generic '
+      write(iout,*)'OS release: 3.2.0-126-generic '
       write(iout,*)'OS version:',&
-       ' #167-Ubuntu SMP Fri Mar 3 15:25:36 UTC 2017 '
+       ' #169-Ubuntu SMP Fri Mar 31 14:15:21 UTC 2017 '
       write(iout,*)'flags:'
       write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
       write(iout,*)'FC= ${INSTALL_DIR}/bin/mpif90'
-      write(iout,*)'OPT =  -O3 -ip '
+      write(iout,*)'OPT =  -O3 -ip #-CA -CB'
       write(iout,*)'FFLAGS  = -fpp -c ${OPT} #-auto'
       write(iout,*)'FFLAGSm = -fpp -c -O #-g -CA -CB -auto -zero -t...'
       write(iout,*)'FFLAGS1 = -fpp -c -g -CA -CB #-auto #-zero -tra...'

diff --git a/source/unres/data/energy_data.f90 b/source/unres/data/energy_data.f90
index 2a1c416..a26a0aa 100644 (file)
--- a/source/unres/data/energy_data.f90
+++ b/source/unres/data/energy_data.f90
@@ -274,9 +274,9 @@
       integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
       integer :: idihconstr_start,idihconstr_end, &
        ithetaconstr_start,ithetaconstr_end
-      real(kind=8) :: ftors
+!      real(kind=8) :: ftors
       real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
-      real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
+      real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
       real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
 
 !-----------------------------------------------------------------------------

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index be3034e..d770307 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -6787,12 +6787,12 @@
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -6898,12 +6898,12 @@
         difi=pinorm(phii-phi0(i))
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else
           difi=0.0
         endif

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index 94e6836..a6bda64 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -1154,22 +1154,25 @@
       if (ndih_constr.gt.0) then
         allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
         allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
+        allocate(ftors(ndih_constr)) !(maxdih_constr)
         
-        read (inp,*) ftors
-        read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+!        read (inp,*) ftors
+        read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i), &
+        i=1,ndih_constr)
         if(me.eq.king.or..not.out1file)then
          write (iout,*) &
          'There are',ndih_constr,' constraints on phi angles.'
          do i=1,ndih_constr
-          write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+          write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i), &
+          ftors(i)
          enddo
         endif
         do i=1,ndih_constr
           phi0(i)=deg2rad*phi0(i)
           drange(i)=deg2rad*drange(i)
         enddo
-        if(me.eq.king.or..not.out1file) &
-         write (iout,*) 'FTORS',ftors
+!        if(me.eq.king.or..not.out1file) &
+!         write (iout,*) 'FTORS',ftors
         do i=1,ndih_constr
           ii = idih_constr(i)
           phibound(1,ii) = phi0(i)-drange(i)

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 3f4303a..e51336b 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -529,9 +529,9 @@
 ! read secondary structure prediction from JPRED here!
 !      read(isecpred,'(A80)',err=100,end=100) line
 !      read(line,'(f10.3)',err=110) ftors
-       read(isecpred,'(f10.3)',err=110) ftors
+       read(isecpred,'(f10.3)',err=110) ftors(1)
 
-      write (iout,*) 'FTORS factor =',ftors
+      write (iout,*) 'FTORS factor =',ftors(1)
 ! initialize secstruc to any
        do i=1,nres
         secstruc(i) ='-'
@@ -553,6 +553,7 @@
       
       ii=0
       do i=1,nres
+         ftors(i)=ftors(1)
         if ( secstruc(i) .eq. 'H') then
 ! Helix restraints for this residue               
            ii=ii+1