From: Andrei Niadzvedtski Date: Mon, 3 Dec 2012 12:06:32 +0000 (+0100) Subject: Zmiana w wham-m dla pola Yi X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=inline;h=e85035720a1bc8328949e1c2730d8b229304851c;p=unres.git Zmiana w wham-m dla pola Yi --- 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 70e22f4..a0c2f84 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -5066,7 +5066,7 @@ C & dc_norm(3,i+nres) y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo do j = 1,3 - z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i))) + z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@ -5280,9 +5280,9 @@ c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i) dZZ_Ci(k)=0.0d0 do j=1,3 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) - & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) - & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) enddo dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) @@ -7999,7 +7999,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt index 184194c..cef1701 100644 --- a/source/wham/src-M/CMakeLists.txt +++ b/source/wham/src-M/CMakeLists.txt @@ -115,7 +115,17 @@ set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) # WHAM preprocesor flags #========================================= -set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # System specific flags diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM index a65a246..88b480f 100644 --- a/source/wham/src-M/COMMON.ALLPARM +++ b/source/wham/src-M/COMMON.ALLPARM @@ -20,7 +20,7 @@ & -maxthetyp1:maxthetyp1,2,max_parm), & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, & -maxthetyp1:maxthetyp1, - & maxthetyp1,2,max_parm), + & -maxthetyp1:maxthetyp1,2,max_parm), & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, & -maxthetyp1:maxthetyp1, & -maxthetyp1:maxthetyp1,2,max_parm), @@ -83,7 +83,7 @@ & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor, & -maxtor:maxtor,2,max_parm), & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm), - & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm), + & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm), & ntheterm2_all(max_parm),ntheterm3_all(max_parm), & nsingle_all(max_parm),ndouble_all(max_parm), & nntheterm_all(max_parm), diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index b2b64d5..84f725c 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -295,6 +295,7 @@ C C Read the parameters of Utheta determined from ab initio surfaces C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C + write (iout,*) "tu dochodze" read (ithep,*) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) @@ -302,6 +303,7 @@ C do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo + write (iout,*) "tu dochodze" do iblock=1,2 do i=-maxthetyp,maxthetyp do j=-maxthetyp,maxthetyp @@ -420,14 +422,14 @@ C write (iout,'(//a,10x,a)') " l","a[l]" write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock) write (iout,'(i2,1pe15.5)') - & (l,aathet(l,i,j,k),l=1,ntheterm) + & (l,aathet(l,i,j,k,iblock),l=1,ntheterm) do l=1,ntheterm2 write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))') & "b",l,"c",l,"d",l,"e",l do m=1,nsingle write (iout,'(i2,4(1pe15.5))') m, - & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k,iblock), - & ddthet(m,l,i,j,k),eethet(m,l,i,j,k,iblock) + & bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock), + & ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock) enddo enddo do l=1,ntheterm3 diff --git a/source/wham/src-M/store_parm.F b/source/wham/src-M/store_parm.F index fa9d1d7..8c44422 100644 --- a/source/wham/src-M/store_parm.F +++ b/source/wham/src-M/store_parm.F @@ -107,16 +107,16 @@ c Store bond angle parameters do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - if iblock.eq.1 then + if (iblock.eq.1) then ffthet_all1(mm,m,l,i,j,k,iparm)= & ffthet(mm,m,l,i,j,k,iblock) ggthet_all1(mm,m,l,i,j,k,iparm)= - &ggthet(mm,m,l,i,j,k) + &ggthet(mm,m,l,i,j,k,iblock) else ffthet_all2(mm,m,l,i,j,k,iparm)= & ffthet(mm,m,l,i,j,k,iblock) ggthet_all2(mm,m,l,i,j,k,iparm)= - &ggthet(mm,m,l,i,j,k) + &ggthet(mm,m,l,i,j,k,iblock) endif enddo enddo @@ -378,7 +378,7 @@ c Restore bond angle parameters do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - if iblock.eq.1 then + if (iblock.eq.1) then ffthet(mm,m,l,i,j,k,iblock)= &ffthet_all1(mm,m,l,i,j,k,iparm) ggthet(mm,m,l,i,j,k,iblock)=