From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Wed, 18 Mar 2015 12:45:34 +0000 (+0100)
Subject: poprawki w potencjalach
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=fbad69b401dd3265da402f76b365aa80f6a99135

poprawki w potencjalach
---

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 6154487..30f6ab1 100644
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -230,6 +230,7 @@ c Variable time step algorithm.
 #endif
         endif
         if (mod(itime,ntwx).eq.0) then
+C          call check_ecartint
           call returnbox
           write (tytul,'("time",f8.2)') totT
           if(mdpdb) then
@@ -997,6 +998,8 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         d_t(j,0)=d_t_old(j,0)+adt
       enddo
       do i=nnt,nct-1	
+C      SPYTAC ADAMA
+C       do i=0,nres
         do j=1,3    
           adt=d_a_old(j,i)*d_time
           adt2=0.5d0*adt
@@ -1006,6 +1009,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
+C        do i=0,nres
         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
diff --git a/source/unres/src_MD-M/chainbuild.F b/source/unres/src_MD-M/chainbuild.F
index 766e14a..c528ea5 100644
--- a/source/unres/src_MD-M/chainbuild.F
+++ b/source/unres/src_MD-M/chainbuild.F
@@ -19,6 +19,10 @@ C Set lprn=.true. for debugging
       perbox=.false.
       fail=.false.
       print *, 'enter chainbuild' 
+      call chainbuild_cart
+      return
+      end
+#ifdef DEBUG
       if (perbox) then
       cost=dcos(theta(3))
       sint=dsin(theta(3))
@@ -175,6 +179,7 @@ C
       endif
       return
       end
+#endif
 c-------------------------------------------------------------------------
       subroutine orig_frame
 C
diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 32d2366..99f00bc 100644
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -395,6 +395,7 @@ c            write (iout,*) "etot11",etot11," etot12",etot12
 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 	  dc(j,i)=ddc(j)-aincr
           call chainbuild_cart
+C          print *,c(j,i)
 c          call int_from_cart1(.false.)
           if (.not.split_ene) then
             call etotal(energia1(0))
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 cbaadfb..e6f630d 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -10141,7 +10141,8 @@ C lipbufthick is thickenes of lipid buffore
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 
-C         print *,"doing sccale for lower part"
+C        print *,"doing sccale for lower part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
          sslip=sscalelip(fracinbuf)
@@ -10151,6 +10152,7 @@ C         print *,"doing sccale for lower part"
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 C          print *, "doing sscalefor top part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         else
          eliptran=eliptran+pepliptran
 C         print *,"I am in true lipid"
@@ -10163,7 +10165,7 @@ C       print *, "nic nie bylo w lipidzie?"
 C now multiply all by the peptide group transfer factor
 C       eliptran=eliptran*pepliptran
 C now the same for side chains
-C       do i=1,1
+CV       do i=1,1
        do i=ilip_start,ilip_end
         if (itype(i).eq.ntyp1) cycle
         positi=(mod(c(3,i+nres),boxzsize))
@@ -10183,9 +10185,9 @@ C lipbufthick is thickenes of lipid buffore
          ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C         print *,"doing sccale for lower part"
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-
@@ -10194,9 +10196,9 @@ C         print *,"doing sccale for lower part"
          ssgradlip=sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C          print *, "doing sscalefor top part",sslip,fracinbuf
         else
          eliptran=eliptran+liptranene(itype(i))
diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 9b1856f..3d90077 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -381,6 +381,8 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          gliptranc(j,i)=0.0d0
+          gliptranx(j,i)=0.0d0 
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo