From: Adam Liwo Date: Thu, 20 Sep 2012 12:37:45 +0000 (-0400) Subject: Sept 20/2012 by Adam: commit changes mostly in the MINIM version X-Git-Tag: v.3.2~71 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=f8c2e9987fe0e0281b3f1a0c05f9615ceac508c9 Sept 20/2012 by Adam: commit changes mostly in the MINIM version --- diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe new file mode 100755 index 0000000..e3428c6 Binary files /dev/null and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe differ diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe new file mode 100755 index 0000000..2a360a6 Binary files /dev/null and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ diff --git a/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe b/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe new file mode 100755 index 0000000..cb1a624 Binary files /dev/null and b/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe differ diff --git a/bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe b/bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe new file mode 100755 index 0000000..394eaac Binary files /dev/null and b/bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe differ diff --git a/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe b/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe new file mode 100755 index 0000000..a9af08d Binary files /dev/null and b/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe differ diff --git a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe new file mode 100755 index 0000000..c85f077 Binary files /dev/null and b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe differ diff --git a/bin/wham/wham_ifort_MPICH_GAB.exe b/bin/wham/wham_ifort_MPICH_GAB.exe new file mode 100755 index 0000000..e1c4ae5 Binary files /dev/null and b/bin/wham/wham_ifort_MPICH_GAB.exe differ diff --git a/source/unres/src_MIN/Makefile_gfortran_single b/source/unres/src_MIN/Makefile_gfortran_single new file mode 100644 index 0000000..5701c47 --- /dev/null +++ b/source/unres/src_MIN/Makefile_gfortran_single @@ -0,0 +1,88 @@ +FC= gfortran + +OPT = -O + +FFLAGS = -c ${OPT} +FFLAGS1 = -c -g -C +FFLAGS2 = -c -g -O0 +FFLAGSE = -c -O3 + +LIBS = + +ARCH = LINUX +PP = /lib/cpp -P + + +all: unres + +.SUFFIXES: .F.f +.F.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.F +.f.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.f + + +object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ + matmult.o readrtns_min.o parmread.o \ + pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ + cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ + gradient_p.o minimize_p.o sumsld.o \ + cored.o rmdd.o geomout_min.o readpdb.o \ + intcartderiv.o \ + MP.o printmat.o convert.o int_to_cart.o \ + djacob.o gen_rand_conf.o sc_move.o + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +GAB: BIN = ../../../bin/unres/MINIM/unres_gfortran_MIN_single_GAB.exe +GAB: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 +E0LL2Y: BIN = ../../../bin/unres/MINIM/unres_gfortran_MIN_single_E0LL2Y.exe +E0LL2Y: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + + +clean: + /bin/rm *.o + +chainbuild.o: chainbuild.F + ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F + +matmult.o: matmult.f + ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f + +parmread.o : parmread.F + ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F + +intcor.o : intcor.f + ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f + +cartder.o : cartder.F + ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F + +readpdb.o : readpdb.F + ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F + +sumsld.o : sumsld.f + ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f + +cored.o : cored.f + ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f + +rmdd.o : rmdd.f + ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f + +energy_p_new_barrier.o : energy_p_new_barrier.F + ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F + +gradient_p.o : gradient_p.F + ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F diff --git a/source/unres/src_MIN/Makefile_ifort_single b/source/unres/src_MIN/Makefile_ifort_single new file mode 100644 index 0000000..d21cc98 --- /dev/null +++ b/source/unres/src_MIN/Makefile_ifort_single @@ -0,0 +1,88 @@ +FC= ifort -g + +OPT = -O3 -ip -w + +FFLAGS = -c ${OPT} +FFLAGS1 = -c -w -g -d2 -CA -CB +FFLAGS2 = -c -w -g -O0 +FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report + +LIBS = -lpthread + +ARCH = LINUX +PP = /lib/cpp -P + + +all: unres + +.SUFFIXES: .F.f +.F.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.F +.f.o: + ${FC} ${FFLAGS} ${CPPFLAGS} $*.f + + +object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ + matmult.o readrtns_min.o parmread.o \ + pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ + cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ + gradient_p.o minimize_p.o sumsld.o \ + cored.o rmdd.o geomout_min.o readpdb.o \ + intcartderiv.o \ + MP.o printmat.o convert.o int_to_cart.o \ + djacob.o gen_rand_conf.o sc_move.o + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +GAB: BIN = ../../../bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe +GAB: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 +E0LL2Y: BIN = ../../../bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe +E0LL2Y: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + + +clean: + /bin/rm *.o + +chainbuild.o: chainbuild.F + ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F + +matmult.o: matmult.f + ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f + +parmread.o : parmread.F + ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F + +intcor.o : intcor.f + ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f + +cartder.o : cartder.F + ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F + +readpdb.o : readpdb.F + ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F + +sumsld.o : sumsld.f + ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f + +cored.o : cored.f + ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f + +rmdd.o : rmdd.f + ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f + +energy_p_new_barrier.o : energy_p_new_barrier.F + ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F + +gradient_p.o : gradient_p.F + ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F diff --git a/source/unres/src_MIN/compinfo.c b/source/unres/src_MIN/compinfo.c new file mode 100644 index 0000000..e28f686 --- /dev/null +++ b/source/unres/src_MIN/compinfo.c @@ -0,0 +1,82 @@ +#include +#include +#include +#include +#include + +main() +{ +FILE *in, *in1, *out; +int i,j,k,iv1,iv2,iv3; +char *p1,buf[500],buf1[500],buf2[100],buf3[100]; +struct utsname Name; +time_t Tp; + +in=fopen("cinfo.f","r"); +out=fopen("cinfo.f.new","w"); +if (fgets(buf,498,in) != NULL) + fprintf(out,"C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C\n"); +if (fgets(buf,498,in) != NULL) + sscanf(&buf[1],"%d %d %d",&iv1,&iv2,&iv3); +iv3++; +fprintf(out,"C %d %d %d\n",iv1,iv2,iv3); +fprintf(out," subroutine cinfo\n"); +fprintf(out," include 'COMMON.IOUNITS'\n"); +fprintf(out," write(iout,*)'++++ Compile info ++++'\n"); +fprintf(out," write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3); +uname(&Name); +time(&Tp); +system("whoami > tmptmp"); +in1=fopen("tmptmp","r"); +if (fscanf(in1,"%s",buf1) != EOF) +{ +p1=ctime(&Tp); +p1[strlen(p1)-1]='\0'; +fprintf(out," write(iout,*)'compiled %s'\n",p1); +fprintf(out," write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename); +fprintf(out," write(iout,*)'OS name: %s '\n",Name.sysname); +fprintf(out," write(iout,*)'OS release: %s '\n",Name.release); +fprintf(out," write(iout,*)'OS version:',\n"); +fprintf(out," & ' %s '\n",Name.version); +fprintf(out," write(iout,*)'flags:'\n"); +} +system("rm tmptmp"); +fclose(in1); +in1=fopen("Makefile","r"); +while(fgets(buf,498,in1) != NULL) + { + if((p1=strchr(buf,'=')) != NULL && buf[0] != '#') + { + buf[strlen(buf)-1]='\0'; + if(strlen(buf) > 49) + { + buf[47]='\0'; + strcat(buf,"..."); + } + else + { + while(buf[strlen(buf)-1]=='\\') + { + strcat(buf,"\\"); + fprintf(out," write(iout,*)'%s'\n",buf); + if (fgets(buf,498,in1) != NULL) + buf[strlen(buf)-1]='\0'; + if(strlen(buf) > 49) + { + buf[47]='\0'; + strcat(buf,"..."); + } + } + } + + fprintf(out," write(iout,*)'%s'\n",buf); + } + } +fprintf(out," write(iout,*)'++++ End of compile info ++++'\n"); +fprintf(out," return\n"); +fprintf(out," end\n"); +fclose(out); +fclose(in1); +fclose(in); +system("mv cinfo.f.new cinfo.f"); +} diff --git a/source/unres/src_MIN/djacob.f b/source/unres/src_MIN/djacob.f new file mode 100644 index 0000000..e3f46bc --- /dev/null +++ b/source/unres/src_MIN/djacob.f @@ -0,0 +1,107 @@ + SUBROUTINE DJACOB(N,NMAX,MAXJAC,E,A,C,AII) + IMPLICIT REAL*8 (A-H,O-Z) +C THE JACOBI DIAGONALIZATION PROCEDURE + COMMON INP,IOUT,IPN + DIMENSION A(NMAX,N),C(NMAX,N),AII(150),AJJ(150) + SIN45 = .70710678 + COS45 = .70710678 + S45SQ = 0.50 + C45SQ = 0.50 +C UNIT EIGENVECTOR MATRIX + DO 70 I = 1,N + DO 7 J = I,N + A(J,I)=A(I,J) + C(I,J) = 0.0 + 7 C(J,I) = 0.0 + 70 C(I,I) = 1.0 +C DETERMINATION OF SEARCH ARGUMENT, TEST + AMAX = 0.0 + DO 1 I = 1,N + DO 1 J = 1,I + TEMPA=DABS(A(I,J)) + IF (AMAX-TEMPA) 2,1,1 + 2 AMAX = TEMPA + 1 CONTINUE + TEST = AMAX*E +C SEARCH FOR LARGEST OFF DIAGONAL ELEMENT + DO 72 IJAC=1,MAXJAC + AIJMAX = 0.0 + DO 3 I = 2,N + LIM = I-1 + DO 3 J = 1,LIM + TAIJ=DABS(A(I,J)) + IF (AIJMAX-TAIJ) 4,3,3 + 4 AIJMAX = TAIJ + IPIV = I + JPIV = J + 3 CONTINUE + IF(AIJMAX-TEST)300,300,5 +C PARAMETERS FOR ROTATION + 5 TAII = A(IPIV,IPIV) + TAJJ = A(JPIV,JPIV) + TAIJ = A(IPIV,JPIV) + TMT = TAII-TAJJ + IF(DABS(TMT/TAIJ)-1.0D-12) 60,60,6 + 60 IF(TAIJ) 10,10,11 + 6 ZAMMA=TAIJ/(2.0*TMT) + 90 IF(DABS(ZAMMA)-0.38268)8,8,9 + 9 IF(ZAMMA)10,10,11 + 10 SINT = -SIN45 + GO TO 12 + 11 SINT = SIN45 + 12 COST = COS45 + SINSQ = S45SQ + COSSQ = C45SQ + GO TO 120 + 8 GAMSQ=ZAMMA*ZAMMA + SINT=2.0*ZAMMA/(1.0+GAMSQ) + COST = (1.0-GAMSQ)/(1.0+GAMSQ) + SINSQ=SINT*SINT + COSSQ=COST*COST +C ROTATION + 120 DO 13 K = 1,N + TAIK = A(IPIV,K) + TAJK = A(JPIV,K) + A(IPIV,K) = TAIK*COST+TAJK*SINT + A(JPIV,K) = TAJK*COST-TAIK*SINT + TCIK = C(IPIV,K) + TCJK = C(JPIV,K) + C(IPIV,K) = TCIK*COST+TCJK*SINT + 13 C(JPIV,K) = TCJK*COST-TCIK*SINT + A(IPIV,IPIV) = TAII*COSSQ+TAJJ*SINSQ+2.0*TAIJ*SINT*COST + A(JPIV,JPIV) = TAII*SINSQ+TAJJ*COSSQ-2.0*TAIJ*SINT*COST + A(IPIV,JPIV) = TAIJ*(COSSQ-SINSQ)-SINT*COST*TMT + A(JPIV,IPIV) = A(IPIV,JPIV) + DO 30 K = 1,N + A(K,IPIV) = A(IPIV,K) + 30 A(K,JPIV) = A(JPIV,K) + 72 CONTINUE + WRITE (IOUT,1000) AIJMAX + 1000 FORMAT (/1X,'NONCONVERGENT JACOBI. LARGEST OFF-DIAGONAL ELE', + 1 'MENT = ',1PE14.7) +C ARRANGEMENT OF EIGENVALUES IN ASCENDING ORDER + 300 DO 14 I=1,N + 14 AJJ(I)=A(I,I) + LT=N+1 + DO15 L=1,N + LT=LT-1 + AIIMIN=1.0E+30 + DO16 I=1,N + IF(AJJ(I)-AIIMIN)17,16,16 + 17 AIIMIN=AJJ(I) + IT=I + 16 CONTINUE + IN=L + AII(IN)=AIIMIN + AJJ(IT)=1.0E+30 + DO15 K=1,N + 15 A(IN,K)=C(IT,K) + DO 18 I=1,N + IF(A(I,1))19,22,22 + 19 T=-1.0 + GO TO 91 + 22 T=1.0 + 91 DO 18 J=1,N + 18 C(J,I)=T*A(I,J) + RETURN + END diff --git a/source/unres/src_MIN/gen_rand_conf.F b/source/unres/src_MIN/gen_rand_conf.F new file mode 100644 index 0000000..6cc31ba --- /dev/null +++ b/source/unres/src_MIN/gen_rand_conf.F @@ -0,0 +1,910 @@ + subroutine gen_rand_conf(nstart,*) +C Generate random conformation or chain cut and regrowth. + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.LOCAL' + include 'COMMON.VAR' + include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' + include 'COMMON.MCM' + include 'COMMON.GEO' + include 'COMMON.CONTROL' + logical overlap,back,fail +cd print *,' CG Processor',me,' maxgen=',maxgen + maxsi=100 +cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart + if (nstart.lt.5) then + it1=itype(2) + phi(4)=gen_phi(4,itype(2),itype(3)) +c write(iout,*)'phi(4)=',rad2deg*phi(4) + if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4)) +c write(iout,*)'theta(3)=',rad2deg*theta(3) + if (it1.ne.10) then + nsi=0 + fail=.true. + do while (fail.and.nsi.le.maxsi) + call gen_side(it1,theta(3),alph(2),omeg(2),fail) + nsi=nsi+1 + enddo + if (nsi.gt.maxsi) return1 + endif ! it1.ne.10 + call orig_frame + i=4 + nstart=4 + else + i=nstart + nstart=max0(i,4) + endif + + maxnit=0 + + nit=0 + niter=0 + back=.false. + do while (i.le.nres .and. niter.lt.maxgen) + if (i.lt.nstart) then + if(iprint.gt.1) then + write (iout,'(/80(1h*)/2a/80(1h*))') + & 'Generation procedure went down to ', + & 'chain beginning. Cannot continue...' + write (*,'(/80(1h*)/2a/80(1h*))') + & 'Generation procedure went down to ', + & 'chain beginning. Cannot continue...' + endif + return1 + endif + it1=itype(i-1) + it2=itype(i-2) + it=itype(i) +c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2, +c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen + phi(i+1)=gen_phi(i+1,it1,it) + if (back) then + phi(i)=gen_phi(i+1,it2,it1) +c print *,'phi(',i,')=',phi(i) + theta(i-1)=gen_theta(it2,phi(i-1),phi(i)) + if (it2.ne.10) then + nsi=0 + fail=.true. + do while (fail.and.nsi.le.maxsi) + call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail) + nsi=nsi+1 + enddo + if (nsi.gt.maxsi) return1 + endif + call locate_next_res(i-1) + endif + theta(i)=gen_theta(it1,phi(i),phi(i+1)) + if (it1.ne.10) then + nsi=0 + fail=.true. + do while (fail.and.nsi.le.maxsi) + call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail) + nsi=nsi+1 + enddo + if (nsi.gt.maxsi) return1 + endif + call locate_next_res(i) + if (overlap(i-1)) then + if (nit.lt.maxnit) then + back=.true. + nit=nit+1 + else + nit=0 + if (i.gt.3) then + back=.true. + i=i-1 + else + write (iout,'(a)') + & 'Cannot generate non-overlaping conformation. Increase MAXNIT.' + write (*,'(a)') + & 'Cannot generate non-overlaping conformation. Increase MAXNIT.' + return1 + endif + endif + else + back=.false. + nit=0 + i=i+1 + endif + niter=niter+1 + enddo + if (niter.ge.maxgen) then + write (iout,'(a,2i5)') + & 'Too many trials in conformation generation',niter,maxgen + write (*,'(a,2i5)') + & 'Too many trials in conformation generation',niter,maxgen + return1 + endif + do j=1,3 + c(j,nres+1)=c(j,1) + c(j,nres+nres)=c(j,nres) + enddo + return + end +c------------------------------------------------------------------------- + logical function overlap(i) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.FFIELD' + data redfac /0.5D0/ + overlap=.false. + iti=itype(i) + if (iti.gt.ntyp) return +C Check for SC-SC overlaps. +cd print *,'nnt=',nnt,' nct=',nct + do j=nnt,i-1 + itj=itype(j) + if (j.lt.i-1 .or. ipot.ne.4) then + rcomp=sigmaii(iti,itj) + else + rcomp=sigma(iti,itj) + endif +cd print *,'j=',j + if (dist(nres+i,nres+j).lt.redfac*rcomp) then + overlap=.true. +c print *,'overlap, SC-SC: i=',i,' j=',j, +c & ' dist=',dist(nres+i,nres+j),' rcomp=', +c & rcomp + return + endif + enddo +C Check for overlaps between the added peptide group and the preceding +C SCs. + iteli=itel(i) + do j=1,3 + c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1)) + enddo + do j=nnt,i-2 + itj=itype(j) +cd print *,'overlap, p-Sc: i=',i,' j=',j, +cd & ' dist=',dist(nres+j,maxres2+1) + if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then + overlap=.true. + return + endif + enddo +C Check for overlaps between the added side chain and the preceding peptide +C groups. + do j=1,nnt-2 + do k=1,3 + c(k,maxres2+1)=0.5D0*(c(k,j)+c(k,j+1)) + enddo +cd print *,'overlap, SC-p: i=',i,' j=',j, +cd & ' dist=',dist(nres+i,maxres2+1) + if (dist(nres+i,maxres2+1).lt.4.0D0*redfac) then + overlap=.true. + return + endif + enddo +C Check for p-p overlaps + do j=1,3 + c(j,maxres2+2)=0.5D0*(c(j,i)+c(j,i+1)) + enddo + do j=nnt,i-2 + itelj=itel(j) + do k=1,3 + c(k,maxres2+2)=0.5D0*(c(k,j)+c(k,j+1)) + enddo +cd print *,'overlap, p-p: i=',i,' j=',j, +cd & ' dist=',dist(maxres2+1,maxres2+2) + if(iteli.ne.0.and.itelj.ne.0)then + if (dist(maxres2+1,maxres2+2).lt.rpp(iteli,itelj)*redfac) then + overlap=.true. + return + endif + endif + enddo + return + end +c-------------------------------------------------------------------------- + double precision function gen_phi(i,it1,it2) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.GEO' + include 'COMMON.BOUNDS' +c gen_phi=ran_number(-pi,pi) +C 8/13/98 Generate phi using pre-defined boundaries + gen_phi=ran_number(phibound(1,i),phibound(2,i)) + return + end +c--------------------------------------------------------------------------- + double precision function gen_theta(it,gama,gama1) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.LOCAL' + include 'COMMON.GEO' + double precision y(2),z(2) + double precision theta_max,theta_min +c print *,'gen_theta: it=',it + theta_min=0.05D0*pi + theta_max=0.95D0*pi + if (dabs(gama).gt.dwapi) then + y(1)=dcos(gama) + y(2)=dsin(gama) + else + y(1)=0.0D0 + y(2)=0.0D0 + endif + if (dabs(gama1).gt.dwapi) then + z(1)=dcos(gama1) + z(2)=dsin(gama1) + else + z(1)=0.0D0 + z(2)=0.0D0 + endif + thet_pred_mean=a0thet(it) + do k=1,2 + thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k) + enddo + sig=polthet(3,it) + do j=2,0,-1 + sig=sig*thet_pred_mean+polthet(j,it) + enddo + sig=0.5D0/(sig*sig+sigc0(it)) + ak=dexp(gthet(1,it)- + &0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2) +c print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3) +c print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak + theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak) + if (theta_temp.lt.theta_min) theta_temp=theta_min + if (theta_temp.gt.theta_max) theta_temp=theta_max + gen_theta=theta_temp +c print '(a)','Exiting GENTHETA.' + return + end +c------------------------------------------------------------------------- + subroutine gen_side(it,the,al,om,fail) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.GEO' + include 'COMMON.LOCAL' + include 'COMMON.SETUP' + include 'COMMON.IOUNITS' + double precision MaxBoxLen /10.0D0/ + double precision Ap_inv(3,3),a(3,3),z(3,maxlob),W1(maxlob), + & sumW(0:maxlob),y(2),cm(2),eig(2),box(2,2),work(100),detAp(maxlob) + double precision eig_limit /1.0D-8/ + double precision Big /10.0D0/ + double precision vec(3,3) + logical lprint,fail,lcheck + lcheck=.false. + lprint=.false. + fail=.false. + if (the.eq.0.0D0 .or. the.eq.pi) then +#ifdef MPI + write (*,'(a,i4,a,i3,a,1pe14.5)') + & 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the +#else +cd write (iout,'(a,i3,a,1pe14.5)') +cd & 'Error in GenSide: it=',it,' theta=',the +#endif + fail=.true. + return + endif + tant=dtan(the-pipol) + nlobit=nlob(it) + if (lprint) then +#ifdef MPI + print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.' + write (iout,'(a,i4,a)') 'Processor:',me,' Enter Gen_Side.' +#endif + print *,'it=',it,' nlobit=',nlobit,' the=',the,' tant=',tant + write (iout,*) 'it=',it,' nlobit=',nlobit,' the=',the, + & ' tant=',tant + endif + do i=1,nlobit + zz1=tant-censc(1,i,it) + do k=1,3 + do l=1,3 + a(k,l)=gaussc(k,l,i,it) + enddo + enddo + detApi=a(2,2)*a(3,3)-a(2,3)**2 + Ap_inv(2,2)=a(3,3)/detApi + Ap_inv(2,3)=-a(2,3)/detApi + Ap_inv(3,2)=Ap_inv(2,3) + Ap_inv(3,3)=a(2,2)/detApi + if (lprint) then + write (*,'(/a,i2/)') 'Cluster #',i + write (*,'(3(1pe14.5),5x,1pe14.5)') + & ((a(l,k),l=1,3),censc(k,i,it),k=1,3) + write (iout,'(/a,i2/)') 'Cluster #',i + write (iout,'(3(1pe14.5),5x,1pe14.5)') + & ((a(l,k),l=1,3),censc(k,i,it),k=1,3) + endif + W1i=0.0D0 + do k=2,3 + do l=2,3 + W1i=W1i+a(k,1)*a(l,1)*Ap_inv(k,l) + enddo + enddo + W1i=a(1,1)-W1i + W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1) +c if (lprint) write(*,'(a,3(1pe15.5)/)') +c & 'detAp, W1, anormi',detApi,W1i,anormi + do k=2,3 + zk=censc(k,i,it) + do l=2,3 + zk=zk+zz1*Ap_inv(k,l)*a(l,1) + enddo + z(k,i)=zk + enddo + detAp(i)=dsqrt(detApi) + enddo + + if (lprint) then + print *,'W1:',(w1(i),i=1,nlobit) + print *,'detAp:',(detAp(i),i=1,nlobit) + print *,'Z' + do i=1,nlobit + print '(i2,3f10.5)',i,(rad2deg*z(j,i),j=2,3) + enddo + write (iout,*) 'W1:',(w1(i),i=1,nlobit) + write (iout,*) 'detAp:',(detAp(i),i=1,nlobit) + write (iout,*) 'Z' + do i=1,nlobit + write (iout,'(i2,3f10.5)') i,(rad2deg*z(j,i),j=2,3) + enddo + endif + if (lcheck) then +C Writing the distribution just to check the procedure + fac=0.0D0 + dV=deg2rad**2*10.0D0 + sum=0.0D0 + sum1=0.0D0 + do i=1,nlobit + fac=fac+W1(i)/detAp(i) + enddo + fac=1.0D0/(2.0D0*fac*pi) +cd print *,it,'fac=',fac + do ial=90,180,2 + y(1)=deg2rad*ial + do iom=-180,180,5 + y(2)=deg2rad*iom + wart=0.0D0 + do i=1,nlobit + do j=2,3 + do k=2,3 + a(j-1,k-1)=gaussc(j,k,i,it) + enddo + enddo + y2=y(2) + + do iii=-1,1 + + y(2)=y2+iii*dwapi + + wykl=0.0D0 + do j=1,2 + do k=1,2 + wykl=wykl+a(j,k)*(y(j)-z(j+1,i))*(y(k)-z(k+1,i)) + enddo + enddo + wart=wart+W1(i)*dexp(-0.5D0*wykl) + + enddo + + y(2)=y2 + + enddo +c print *,'y',y(1),y(2),' fac=',fac + wart=fac*wart + write (20,'(2f10.3,1pd15.5)') y(1)*rad2deg,y(2)*rad2deg,wart + sum=sum+wart + sum1=sum1+1.0D0 + enddo + enddo +c print *,'it=',it,' sum=',sum*dV,' sum1=',sum1*dV + return + endif + +C Calculate the CM of the system +C + do i=1,nlobit + W1(i)=W1(i)/detAp(i) + enddo + sumW(0)=0.0D0 + do i=1,nlobit + sumW(i)=sumW(i-1)+W1(i) + enddo + cm(1)=z(2,1)*W1(1) + cm(2)=z(3,1)*W1(1) + do j=2,nlobit + cm(1)=cm(1)+z(2,j)*W1(j) + cm(2)=cm(2)+W1(j)*(z(3,1)+pinorm(z(3,j)-z(3,1))) + enddo + cm(1)=cm(1)/sumW(nlobit) + cm(2)=cm(2)/sumW(nlobit) + if (cm(1).gt.Big .or. cm(1).lt.-Big .or. + & cm(2).gt.Big .or. cm(2).lt.-Big) then +cd write (iout,'(a)') +cd & 'Unexpected error in GenSide - CM coordinates too large.' +cd write (iout,'(i5,2(1pe14.5))') it,cm(1),cm(2) +cd write (*,'(a)') +cd & 'Unexpected error in GenSide - CM coordinates too large.' +cd write (*,'(i5,2(1pe14.5))') it,cm(1),cm(2) + fail=.true. + return + endif +cd print *,'CM:',cm(1),cm(2) +C +C Find the largest search distance from CM +C + radmax=0.0D0 + do i=1,nlobit + do j=2,3 + do k=2,3 + a(j-1,k-1)=gaussc(j,k,i,it) + enddo + enddo +#ifdef NAG + call f02faf('N','U',2,a,3,eig,work,100,ifail) +#else + call djacob(2,3,10000,1.0d-10,a,vec,eig) +#endif +#ifdef MPI + if (lprint) then + print *,'*************** CG Processor',me + print *,'CM:',cm(1),cm(2) + write (iout,*) '*************** CG Processor',me + write (iout,*) 'CM:',cm(1),cm(2) + print '(A,8f10.5)','Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2) + write (iout,'(A,8f10.5)') + & 'Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2) + endif +#endif + if (eig(1).lt.eig_limit) then + write(iout,'(a)') + & 'From Mult_Norm: Eigenvalues of A are too small.' + write(*,'(a)') + & 'From Mult_Norm: Eigenvalues of A are too small.' + fail=.true. + return + endif + radius=0.0D0 +cd print *,'i=',i + do j=1,2 + radius=radius+pinorm(z(j+1,i)-cm(j))**2 + enddo + radius=dsqrt(radius)+3.0D0/dsqrt(eig(1)) + if (radius.gt.radmax) radmax=radius + enddo + if (radmax.gt.pi) radmax=pi +C +C Determine the boundaries of the search rectangle. +C + if (lprint) then + print '(a,4(1pe14.4))','W1: ',(W1(i),i=1,nlob(it) ) + print '(a,4(1pe14.4))','radmax: ',radmax + endif + box(1,1)=dmax1(cm(1)-radmax,0.0D0) + box(2,1)=dmin1(cm(1)+radmax,pi) + box(1,2)=cm(2)-radmax + box(2,2)=cm(2)+radmax + if (lprint) then +#ifdef MPI + print *,'CG Processor',me,' Array BOX:' +#else + print *,'Array BOX:' +#endif + print '(4(1pe14.4))',((box(k,j),k=1,2),j=1,2) + print '(a,4(1pe14.4))','sumW: ',(sumW(i),i=0,nlob(it) ) +#ifdef MPI + write (iout,*)'CG Processor',me,' Array BOX:' +#else + write (iout,*)'Array BOX:' +#endif + write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2) + write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) ) + endif + if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then +#ifdef MPI + write (iout,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.' + write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.' +#else +c write (iout,'(a)') 'Bad sampling box.' +#endif + fail=.true. + return + endif + which_lobe=ran_number(0.0D0,sumW(nlobit)) +c print '(a,1pe14.4)','which_lobe=',which_lobe + do i=1,nlobit + if (sumW(i-1).le.which_lobe .and. sumW(i).ge.which_lobe) goto 1 + enddo + 1 ilob=i +c print *,'ilob=',ilob,' nlob=',nlob(it) + do i=2,3 + cm(i-1)=z(i,ilob) + do j=2,3 + a(i-1,j-1)=gaussc(i,j,ilob,it) + enddo + enddo +cd print '(a,i4,a)','CG Processor',me,' Calling MultNorm1.' + call mult_norm1(3,2,a,cm,box,y,fail) + if (fail) return + al=y(1) + om=pinorm(y(2)) +cd print *,'al=',al,' om=',om +cd stop + return + end +c--------------------------------------------------------------------------- + double precision function ran_number(x1,x2) +C Calculate a random real number from the range (x1,x2). + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + double precision x1,x2,fctor + data fctor /2147483647.0D0/ +#ifdef MPI + include "mpif.h" + include 'COMMON.SETUP' + ran_number=x1+(x2-x1)*prng_next(me) +#else + call vrnd(ix,1) + ran_number=x1+(x2-x1)*ix/fctor +#endif + return + end +c-------------------------------------------------------------------------- + integer function iran_num(n1,n2) +C Calculate a random integer number from the range (n1,n2). + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + integer n1,n2,ix + real fctor /2147483647.0/ +#ifdef MPI + include "mpif.h" + include 'COMMON.SETUP' + ix=n1+(n2-n1+1)*prng_next(me) + if (ix.lt.n1) ix=n1 + if (ix.gt.n2) ix=n2 + iran_num=ix +#else + call vrnd(ix,1) + ix=n1+(n2-n1+1)*(ix/fctor) + if (ix.gt.n2) ix=n2 + iran_num=ix +#endif + return + end +c-------------------------------------------------------------------------- + double precision function binorm(x1,x2,sigma1,sigma2,ak) + implicit real*8 (a-h,o-z) +c print '(a)','Enter BINORM.' + alowb=dmin1(x1-3.0D0*sigma1,x2-3.0D0*sigma2) + aupb=dmax1(x1+3.0D0*sigma1,x2+3.0D0*sigma2) + seg=sigma1/(sigma1+ak*sigma2) + alen=ran_number(0.0D0,1.0D0) + if (alen.lt.seg) then + binorm=anorm_distr(x1,sigma1,alowb,aupb) + else + binorm=anorm_distr(x2,sigma2,alowb,aupb) + endif +c print '(a)','Exiting BINORM.' + return + end +c----------------------------------------------------------------------- +c double precision function anorm_distr(x,sigma,alowb,aupb) +c implicit real*8 (a-h,o-z) +c print '(a)','Enter ANORM_DISTR.' +c 10 y=ran_number(alowb,aupb) +c expon=dexp(-0.5D0*((y-x)/sigma)**2) +c ran=ran_number(0.0D0,1.0D0) +c if (expon.lt.ran) goto 10 +c anorm_distr=y +c print '(a)','Exiting ANORM_DISTR.' +c return +c end +c----------------------------------------------------------------------- + double precision function anorm_distr(x,sigma,alowb,aupb) + implicit real*8 (a-h,o-z) +c to make a normally distributed deviate with zero mean and unit variance +c + integer iset + real fac,gset,rsq,v1,v2,ran1 + save iset,gset + data iset/0/ + if(iset.eq.0) then +1 v1=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0 + v2=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0 + rsq=v1**2+v2**2 + if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1 + fac=sqrt(-2.0d0*log(rsq)/rsq) + gset=v1*fac + gaussdev=v2*fac + iset=1 + else + gaussdev=gset + iset=0 + endif + anorm_distr=x+gaussdev*sigma + return + end +c------------------------------------------------------------------------ + subroutine mult_norm(lda,n,a,x,fail) +C +C Generate the vector X whose elements obey the multiple-normal distribution +C from exp(-0.5*X'AX). LDA is the leading dimension of the moment matrix A, +C n is the dimension of the problem. FAIL is set at .TRUE., if the smallest +C eigenvalue of the matrix A is close to 0. +C + implicit double precision (a-h,o-z) + double precision a(lda,n),x(n),eig(100),vec(3,3),work(100) + double precision eig_limit /1.0D-8/ + logical fail + fail=.false. +c print '(a)','Enter MULT_NORM.' +C +C Find the smallest eigenvalue of the matrix A. +C +c do i=1,n +c print '(8f10.5)',(a(i,j),j=1,n) +c enddo +#ifdef NAG + call f02faf('V','U',2,a,lda,eig,work,100,ifail) +#else + call djacob(2,lda,10000,1.0d-10,a,vec,eig) +#endif +c print '(8f10.5)',(eig(i),i=1,n) +C print '(a)' +c do i=1,n +c print '(8f10.5)',(a(i,j),j=1,n) +c enddo + if (eig(1).lt.eig_limit) then + print *,'From Mult_Norm: Eigenvalues of A are too small.' + fail=.true. + return + endif +C +C Generate points following the normal distributions along the principal +C axes of the moment matrix. Store in WORK. +C + do i=1,n + sigma=1.0D0/dsqrt(eig(i)) + alim=-3.0D0*sigma + work(i)=anorm_distr(0.0D0,sigma,-alim,alim) + enddo +C +C Transform the vector of normal variables back to the original basis. +C + do i=1,n + xi=0.0D0 + do j=1,n + xi=xi+a(i,j)*work(j) + enddo + x(i)=xi + enddo + return + end +c------------------------------------------------------------------------ + subroutine mult_norm1(lda,n,a,z,box,x,fail) +C +C Generate the vector X whose elements obey the multi-gaussian multi-dimensional +C distribution from sum_{i=1}^m W(i)exp[-0.5*X'(i)A(i)X(i)]. LDA is the +C leading dimension of the moment matrix A, n is the dimension of the +C distribution, nlob is the number of lobes. FAIL is set at .TRUE., if the +C smallest eigenvalue of the matrix A is close to 0. +C + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include 'mpif.h' +#endif + double precision a(lda,n),z(n),x(n),box(n,n) + double precision etmp + include 'COMMON.IOUNITS' +#ifdef MP + include 'COMMON.SETUP' +#endif + logical fail +C +C Generate points following the normal distributions along the principal +C axes of the moment matrix. Store in WORK. +C +cd print *,'CG Processor',me,' entered MultNorm1.' +cd print '(2(1pe14.4),3x,1pe14.4)',((a(i,j),j=1,2),z(i),i=1,2) +cd do i=1,n +cd print *,i,box(1,i),box(2,i) +cd enddo + istep = 0 + 10 istep = istep + 1 + if (istep.gt.10000) then +c write (iout,'(a,i4,2a)') 'CG Processor: ',me,': too many steps', +c & ' in MultNorm1.' +c write (*,'(a,i4,2a)') 'CG Processor: ',me,': too many steps', +c & ' in MultNorm1.' +c write (iout,*) 'box',box +c write (iout,*) 'a',a +c write (iout,*) 'z',z + fail=.true. + return + endif + do i=1,n + x(i)=ran_number(box(1,i),box(2,i)) + enddo + ww=0.0D0 + do i=1,n + xi=pinorm(x(i)-z(i)) + ww=ww+0.5D0*a(i,i)*xi*xi + do j=i+1,n + ww=ww+a(i,j)*xi*pinorm(x(j)-z(j)) + enddo + enddo + dec=ran_number(0.0D0,1.0D0) +c print *,(x(i),i=1,n),ww,dexp(-ww),dec +crc if (dec.gt.dexp(-ww)) goto 10 + if(-ww.lt.100) then + etmp=dexp(-ww) + else + return + endif + if (dec.gt.etmp) goto 10 +cd print *,'CG Processor',me,' exitting MultNorm1.' + return + end +c +crc-------------------------------------- + subroutine overlap_sc(scfail) +c Internal and cartesian coordinates must be consistent as input, +c and will be up-to-date on return. +c At the end of this procedure, scfail is true if there are +c overlapping residues left, or false otherwise (success) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.FFIELD' + include 'COMMON.VAR' + include 'COMMON.SBRIDGE' + include 'COMMON.IOUNITS' + logical had_overlaps,fail,scfail + integer ioverlap(maxres),ioverlap_last + + had_overlaps=.false. + call overlap_sc_list(ioverlap,ioverlap_last) + if (ioverlap_last.gt.0) then + write (iout,*) '#OVERLAPing residues ',ioverlap_last + write (iout,'(20i4)') (ioverlap(k),k=1,ioverlap_last) + had_overlaps=.true. + endif + + maxsi=1000 + do k=1,1000 + if (ioverlap_last.eq.0) exit + + do ires=1,ioverlap_last + i=ioverlap(ires) + iti=itype(i) + if (iti.ne.10) then + nsi=0 + fail=.true. + do while (fail.and.nsi.le.maxsi) + call gen_side(iti,theta(i+1),alph(i),omeg(i),fail) + nsi=nsi+1 + enddo + if(fail) goto 999 + endif + enddo + + call chainbuild + call overlap_sc_list(ioverlap,ioverlap_last) +c write (iout,*) 'Overlaping residues ',ioverlap_last, +c & (ioverlap(j),j=1,ioverlap_last) + enddo + + if (k.le.1000.and.ioverlap_last.eq.0) then + scfail=.false. + if (had_overlaps) then + write (iout,*) '#OVERLAPing all corrected after ',k, + & ' random generation' + endif + else + scfail=.true. + write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last + write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last) + endif + + return + + 999 continue + write (iout,'(a30,i5,a12,i4)') + & '#OVERLAP FAIL in gen_side after',maxsi, + & 'iter for RES',i + scfail=.true. + return + end + + subroutine overlap_sc_list(ioverlap,ioverlap_last) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.GEO' + include 'COMMON.LOCAL' + include 'COMMON.IOUNITS' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.FFIELD' + include 'COMMON.VAR' + include 'COMMON.CALC' + logical fail + integer ioverlap(maxres),ioverlap_last + data redfac /0.5D0/ + + ioverlap_last=0 +C Check for SC-SC overlaps and mark residues +c print *,'>>overlap_sc nnt=',nnt,' nct=',nct + ind=0 + do i=iatsc_s,iatsc_e + itypi=itype(i) + itypi1=itype(i+1) + xi=c(1,nres+i) + yi=c(2,nres+i) + zi=c(3,nres+i) + dxi=dc_norm(1,nres+i) + dyi=dc_norm(2,nres+i) + dzi=dc_norm(3,nres+i) + dsci_inv=dsc_inv(itypi) +c + do iint=1,nint_gr(i) + do j=istart(i,iint),iend(i,iint) + ind=ind+1 + itypj=itype(j) + dscj_inv=dsc_inv(itypj) + sig0ij=sigma(itypi,itypj) + chi1=chi(itypi,itypj) + chi2=chi(itypj,itypi) + chi12=chi1*chi2 + chip1=chip(itypi) + chip2=chip(itypj) + chip12=chip1*chip2 + alf1=alp(itypi) + alf2=alp(itypj) + alf12=0.5D0*(alf1+alf2) + if (j.gt.i+1) then + rcomp=sigmaii(itypi,itypj) + else + rcomp=sigma(itypi,itypj) + endif +c print '(2(a3,2i3),a3,2f10.5)', +c & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j) +c & ,rcomp + xj=c(1,nres+j)-xi + yj=c(2,nres+j)-yi + zj=c(3,nres+j)-zi + dxj=dc_norm(1,nres+j) + dyj=dc_norm(2,nres+j) + dzj=dc_norm(3,nres+j) + rrij=1.0D0/(xj*xj+yj*yj+zj*zj) + rij=dsqrt(rrij) + call sc_angular + sigsq=1.0D0/sigsq + sig=sig0ij*dsqrt(sigsq) + rij_shift=1.0D0/rij-sig+sig0ij + +ct if ( 1.0/rij .lt. redfac*rcomp .or. +ct & rij_shift.le.0.0D0 ) then + if ( rij_shift.le.0.0D0 ) then +cd write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)') +cd & 'overlap SC-SC: i=',i,' j=',j, +cd & ' dist=',dist(nres+i,nres+j),' rcomp=', +cd & rcomp,1.0/rij,rij_shift + ioverlap_last=ioverlap_last+1 + ioverlap(ioverlap_last)=i + do k=1,ioverlap_last-1 + if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1 + enddo + ioverlap_last=ioverlap_last+1 + ioverlap(ioverlap_last)=j + do k=1,ioverlap_last-1 + if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1 + enddo + endif + enddo + enddo + enddo + return + end diff --git a/source/unres/src_MIN/sc_move.F b/source/unres/src_MIN/sc_move.F new file mode 100644 index 0000000..b6837fd --- /dev/null +++ b/source/unres/src_MIN/sc_move.F @@ -0,0 +1,823 @@ + subroutine sc_move(n_start,n_end,n_maxtry,e_drop, + + n_fun,etot) +c Perform a quick search over side-chain arrangments (over +c residues n_start to n_end) for a given (frozen) CA trace +c Only side-chains are minimized (at most n_maxtry times each), +c not CA positions +c Stops if energy drops by e_drop, otherwise tries all residues +c in the given range +c If there is an energy drop, full minimization may be useful +c n_start, n_end CAN be modified by this routine, but only if +c out of bounds (n_start <= 1, n_end >= nres, n_start < n_end) +c NOTE: this move should never increase the energy +crc implicit none + +c Includes + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' +#ifdef MPI + include 'mpif.h' +#endif + include 'COMMON.GEO' + include 'COMMON.VAR' + include 'COMMON.HEADER' + include 'COMMON.IOUNITS' + include 'COMMON.CHAIN' + include 'COMMON.FFIELD' + +c External functions + integer iran_num + external iran_num + +c Input arguments + integer n_start,n_end,n_maxtry + double precision e_drop + +c Output arguments + integer n_fun + double precision etot + +c Local variables + double precision energy(0:n_ene) + double precision cur_alph(2:nres-1),cur_omeg(2:nres-1) + double precision orig_e,cur_e + integer n,n_steps,n_first,n_cur,n_tot,i + double precision orig_w(n_ene) + double precision wtime + + +c Set non side-chain weights to zero (minimization is faster) +c NOTE: e(2) does not actually depend on the side-chain, only CA + orig_w(2)=wscp + orig_w(3)=welec + orig_w(4)=wcorr + orig_w(5)=wcorr5 + orig_w(6)=wcorr6 + orig_w(7)=wel_loc + orig_w(8)=wturn3 + orig_w(9)=wturn4 + orig_w(10)=wturn6 + orig_w(11)=wang + orig_w(13)=wtor + orig_w(14)=wtor_d + orig_w(15)=wvdwpp + + wscp=0.D0 + welec=0.D0 + wcorr=0.D0 + wcorr5=0.D0 + wcorr6=0.D0 + wel_loc=0.D0 + wturn3=0.D0 + wturn4=0.D0 + wturn6=0.D0 + wang=0.D0 + wtor=0.D0 + wtor_d=0.D0 + wvdwpp=0.D0 + +c Make sure n_start, n_end are within proper range + if (n_start.lt.2) n_start=2 + if (n_end.gt.nres-1) n_end=nres-1 +crc if (n_start.lt.n_end) then + if (n_start.gt.n_end) then + n_start=2 + n_end=nres-1 + endif + +c Save the initial values of energy and coordinates +cd call chainbuild +cd call etotal(energy) +cd write (iout,*) 'start sc ene',energy(0) +cd call enerprint(energy(0)) +crc etot=energy(0) + n_fun=0 +crc orig_e=etot +crc cur_e=orig_e +crc do i=2,nres-1 +crc cur_alph(i)=alph(i) +crc cur_omeg(i)=omeg(i) +crc enddo + +ct wtime=MPI_WTIME() +c Try (one by one) all specified residues, starting from a +c random position in sequence +c Stop early if the energy has decreased by at least e_drop + n_tot=n_end-n_start+1 + n_first=iran_num(0,n_tot-1) + n_steps=0 + n=0 +crc do while (n.lt.n_tot .and. orig_e-etot.lt.e_drop) + do while (n.lt.n_tot) + n_cur=n_start+mod(n_first+n,n_tot) + call single_sc_move(n_cur,n_maxtry,e_drop, + + n_steps,n_fun,etot) +c If a lower energy was found, update the current structure... +crc if (etot.lt.cur_e) then +crc cur_e=etot +crc do i=2,nres-1 +crc cur_alph(i)=alph(i) +crc cur_omeg(i)=omeg(i) +crc enddo +crc else +c ...else revert to the previous one +crc etot=cur_e +crc do i=2,nres-1 +crc alph(i)=cur_alph(i) +crc omeg(i)=cur_omeg(i) +crc enddo +crc endif + n=n+1 +cd +cd call chainbuild +cd call etotal(energy) +cd print *,'running',n,energy(0) + enddo + +cd call chainbuild +cd call etotal(energy) +cd write (iout,*) 'end sc ene',energy(0) + +c Put the original weights back to calculate the full energy + wscp=orig_w(2) + welec=orig_w(3) + wcorr=orig_w(4) + wcorr5=orig_w(5) + wcorr6=orig_w(6) + wel_loc=orig_w(7) + wturn3=orig_w(8) + wturn4=orig_w(9) + wturn6=orig_w(10) + wang=orig_w(11) + wtor=orig_w(13) + wtor_d=orig_w(14) + wvdwpp=orig_w(15) + +crc n_fun=n_fun+1 +ct write (iout,*) 'sc_local time= ',MPI_WTIME()-wtime + return + end + +c------------------------------------------------------------- + + subroutine single_sc_move(res_pick,n_maxtry,e_drop, + + n_steps,n_fun,e_sc) +c Perturb one side-chain (res_pick) and minimize the +c neighbouring region, keeping all CA's and non-neighbouring +c side-chains fixed +c Try until e_drop energy improvement is achieved, or n_maxtry +c attempts have been made +c At the start, e_sc should contain the side-chain-only energy(0) +c nsteps and nfun for this move are ADDED to n_steps and n_fun +crc implicit none + +c Includes + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.VAR' + include 'COMMON.INTERACT' + include 'COMMON.CHAIN' + include 'COMMON.MINIM' + include 'COMMON.FFIELD' + include 'COMMON.IOUNITS' + +c External functions + double precision dist + external dist + +c Input arguments + integer res_pick,n_maxtry + double precision e_drop + +c Input/Output arguments + integer n_steps,n_fun + double precision e_sc + +c Local variables + logical fail + integer i,j + integer nres_moved + integer iretcode,loc_nfun,orig_maxfun,n_try + double precision sc_dist,sc_dist_cutoff + double precision energy(0:n_ene),orig_e,cur_e + double precision evdw,escloc + double precision cur_alph(2:nres-1),cur_omeg(2:nres-1) + double precision var(maxvar) + + double precision orig_theta(1:nres),orig_phi(1:nres), + + orig_alph(1:nres),orig_omeg(1:nres) + + +c Define what is meant by "neighbouring side-chain" + sc_dist_cutoff=5.0D0 + +c Don't do glycine or ends + i=itype(res_pick) + if (i.eq.10 .or. i.eq.21) return + +c Freeze everything (later will relax only selected side-chains) + mask_r=.true. + do i=1,nres + mask_phi(i)=0 + mask_theta(i)=0 + mask_side(i)=0 + enddo + +c Find the neighbours of the side-chain to move +c and save initial variables +crc orig_e=e_sc +crc cur_e=orig_e + nres_moved=0 + do i=2,nres-1 +c Don't do glycine (itype(j)==10) + if (itype(i).ne.10) then + sc_dist=dist(nres+i,nres+res_pick) + else + sc_dist=sc_dist_cutoff + endif + if (sc_dist.lt.sc_dist_cutoff) then + nres_moved=nres_moved+1 + mask_side(i)=1 + cur_alph(i)=alph(i) + cur_omeg(i)=omeg(i) + endif + enddo + + call chainbuild + call egb1(evdw) + call esc(escloc) + e_sc=wsc*evdw+wscloc*escloc +cd call etotal(energy) +cd print *,'new ',(energy(k),k=0,n_ene) + orig_e=e_sc + cur_e=orig_e + + n_try=0 + do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop) +c Move the selected residue (don't worry if it fails) + call gen_side(itype(res_pick),theta(res_pick+1), + + alph(res_pick),omeg(res_pick),fail) + +c Minimize the side-chains starting from the new arrangement + call geom_to_var(nvar,var) + orig_maxfun=maxfun + maxfun=7 + +crc do i=1,nres +crc orig_theta(i)=theta(i) +crc orig_phi(i)=phi(i) +crc orig_alph(i)=alph(i) +crc orig_omeg(i)=omeg(i) +crc enddo + + call minimize_sc1(e_sc,var,iretcode,loc_nfun) + +cv write(*,'(2i3,2f12.5,2i3)') +cv & res_pick,nres_moved,orig_e,e_sc-cur_e, +cv & iretcode,loc_nfun + +c$$$ if (iretcode.eq.8) then +c$$$ write(iout,*)'Coordinates just after code 8' +c$$$ call chainbuild +c$$$ call all_varout +c$$$ call flush(iout) +c$$$ do i=1,nres +c$$$ theta(i)=orig_theta(i) +c$$$ phi(i)=orig_phi(i) +c$$$ alph(i)=orig_alph(i) +c$$$ omeg(i)=orig_omeg(i) +c$$$ enddo +c$$$ write(iout,*)'Coordinates just before code 8' +c$$$ call chainbuild +c$$$ call all_varout +c$$$ call flush(iout) +c$$$ endif + + n_fun=n_fun+loc_nfun + maxfun=orig_maxfun + call var_to_geom(nvar,var) + +c If a lower energy was found, update the current structure... + if (e_sc.lt.cur_e) then +cv call chainbuild +cv call etotal(energy) +cd call egb1(evdw) +cd call esc(escloc) +cd e_sc1=wsc*evdw+wscloc*escloc +cd print *,' new',e_sc1,energy(0) +cv print *,'new ',energy(0) +cd call enerprint(energy(0)) + cur_e=e_sc + do i=2,nres-1 + if (mask_side(i).eq.1) then + cur_alph(i)=alph(i) + cur_omeg(i)=omeg(i) + endif + enddo + else +c ...else revert to the previous one + e_sc=cur_e + do i=2,nres-1 + if (mask_side(i).eq.1) then + alph(i)=cur_alph(i) + omeg(i)=cur_omeg(i) + endif + enddo + endif + n_try=n_try+1 + + enddo + n_steps=n_steps+n_try + +c Reset the minimization mask_r to false + mask_r=.false. + + return + end + +c------------------------------------------------------------- + + subroutine sc_minimize(etot,iretcode,nfun) +c Minimizes side-chains only, leaving backbone frozen +crc implicit none + +c Includes + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.VAR' + include 'COMMON.CHAIN' + include 'COMMON.FFIELD' + +c Output arguments + double precision etot + integer iretcode,nfun + +c Local variables + integer i + double precision orig_w(n_ene),energy(0:n_ene) + double precision var(maxvar) + + +c Set non side-chain weights to zero (minimization is faster) +c NOTE: e(2) does not actually depend on the side-chain, only CA + orig_w(2)=wscp + orig_w(3)=welec + orig_w(4)=wcorr + orig_w(5)=wcorr5 + orig_w(6)=wcorr6 + orig_w(7)=wel_loc + orig_w(8)=wturn3 + orig_w(9)=wturn4 + orig_w(10)=wturn6 + orig_w(11)=wang + orig_w(13)=wtor + orig_w(14)=wtor_d + + wscp=0.D0 + welec=0.D0 + wcorr=0.D0 + wcorr5=0.D0 + wcorr6=0.D0 + wel_loc=0.D0 + wturn3=0.D0 + wturn4=0.D0 + wturn6=0.D0 + wang=0.D0 + wtor=0.D0 + wtor_d=0.D0 + +c Prepare to freeze backbone + do i=1,nres + mask_phi(i)=0 + mask_theta(i)=0 + mask_side(i)=1 + enddo + +c Minimize the side-chains + mask_r=.true. + call geom_to_var(nvar,var) + call minimize(etot,var,iretcode,nfun) + call var_to_geom(nvar,var) + mask_r=.false. + +c Put the original weights back and calculate the full energy + wscp=orig_w(2) + welec=orig_w(3) + wcorr=orig_w(4) + wcorr5=orig_w(5) + wcorr6=orig_w(6) + wel_loc=orig_w(7) + wturn3=orig_w(8) + wturn4=orig_w(9) + wturn6=orig_w(10) + wang=orig_w(11) + wtor=orig_w(13) + wtor_d=orig_w(14) + + call chainbuild + call etotal(energy) + etot=energy(0) + + return + end + +c------------------------------------------------------------- + subroutine minimize_sc1(etot,x,iretcode,nfun) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2)) + include 'COMMON.IOUNITS' + include 'COMMON.VAR' + include 'COMMON.GEO' + include 'COMMON.MINIM' + common /srutu/ icall + dimension iv(liv) + double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar) + double precision energia(0:n_ene) + external func,gradient,fdum + external func_restr1,grad_restr1 + logical not_done,change,reduce + common /przechowalnia/ v + + call deflt(2,iv,liv,lv,v) +* 12 means fresh start, dont call deflt + iv(1)=12 +* max num of fun calls + if (maxfun.eq.0) maxfun=500 + iv(17)=maxfun +* max num of iterations + if (maxmin.eq.0) maxmin=1000 + iv(18)=maxmin +* controls output + iv(19)=2 +* selects output unit +c iv(21)=iout + iv(21)=0 +* 1 means to print out result + iv(22)=0 +* 1 means to print out summary stats + iv(23)=0 +* 1 means to print initial x and d + iv(24)=0 +* min val for v(radfac) default is 0.1 + v(24)=0.1D0 +* max val for v(radfac) default is 4.0 + v(25)=2.0D0 +c v(25)=4.0D0 +* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease) +* the sumsl default is 0.1 + v(26)=0.1D0 +* false conv if (act fnctn decrease) .lt. v(34) +* the sumsl default is 100*machep + v(34)=v(34)/100.0D0 +* absolute convergence + if (tolf.eq.0.0D0) tolf=1.0D-4 + v(31)=tolf +* relative convergence + if (rtolf.eq.0.0D0) rtolf=1.0D-4 + v(32)=rtolf +* controls initial step size + v(35)=1.0D-1 +* large vals of d correspond to small components of step + do i=1,nphi + d(i)=1.0D-1 + enddo + do i=nphi+1,nvar + d(i)=1.0D-1 + enddo + IF (mask_r) THEN + call x2xx(x,xx,nvar_restr) + call sumsl(nvar_restr,d,xx,func_restr1,grad_restr1, + & iv,liv,lv,v,idum,rdum,fdum) + call xx2x(x,xx) + ELSE + call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum) + ENDIF + etot=v(10) + iretcode=iv(1) + nfun=iv(6) + + return + end +************************************************************************ + subroutine func_restr1(n,x,nf,f,uiparm,urparm,ufparm) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.DERIV' + include 'COMMON.IOUNITS' + include 'COMMON.GEO' + include 'COMMON.FFIELD' + include 'COMMON.INTERACT' + include 'COMMON.TIME1' + common /chuju/ jjj + double precision energia(0:n_ene),evdw,escloc + integer jjj + double precision ufparm,e1,e2 + external ufparm + integer uiparm(1) + real*8 urparm(1) + dimension x(maxvar) + nfl=nf + icg=mod(nf,2)+1 + +#ifdef OSF +c Intercept NaNs in the coordinates, before calling etotal + x_sum=0.D0 + do i=1,n + x_sum=x_sum+x(i) + enddo + FOUND_NAN=.false. + if (x_sum.ne.x_sum) then + write(iout,*)" *** func_restr1 : Found NaN in coordinates" + f=1.0D+73 + FOUND_NAN=.true. + return + endif +#endif + + call var_to_geom_restr(n,x) + call zerograd + call chainbuild +cd write (iout,*) 'ETOTAL called from FUNC' + call egb1(evdw) + call esc(escloc) + f=wsc*evdw+wscloc*escloc +cd call etotal(energia(0)) +cd f=wsc*energia(1)+wscloc*energia(12) +cd print *,f,evdw,escloc,energia(0) +C +C Sum up the components of the Cartesian gradient. +C + do i=1,nct + do j=1,3 + gradx(j,i,icg)=wsc*gvdwx(j,i) + enddo + enddo + + return + end +c------------------------------------------------------- + subroutine grad_restr1(n,x,nf,g,uiparm,urparm,ufparm) + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.VAR' + include 'COMMON.INTERACT' + include 'COMMON.FFIELD' + include 'COMMON.IOUNITS' + external ufparm + integer uiparm(1) + double precision urparm(1) + dimension x(maxvar),g(maxvar) + + icg=mod(nf,2)+1 + if (nf-nfl+1) 20,30,40 + 20 call func_restr1(n,x,nf,f,uiparm,urparm,ufparm) +c write (iout,*) 'grad 20' + if (nf.eq.0) return + goto 40 + 30 call var_to_geom_restr(n,x) + call chainbuild +C +C Evaluate the derivatives of virtual bond lengths and SC vectors in variables. +C + 40 call cartder +C +C Convert the Cartesian gradient into internal-coordinate gradient. +C + + ig=0 + ind=nres-2 + do i=2,nres-2 + IF (mask_phi(i+2).eq.1) THEN + gphii=0.0D0 + do j=i+1,nres-1 + ind=ind+1 + do k=1,3 + gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg) + gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg) + enddo + enddo + ig=ig+1 + g(ig)=gphii + ELSE + ind=ind+nres-1-i + ENDIF + enddo + + + ind=0 + do i=1,nres-2 + IF (mask_theta(i+2).eq.1) THEN + ig=ig+1 + gthetai=0.0D0 + do j=i+1,nres-1 + ind=ind+1 + do k=1,3 + gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg) + gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg) + enddo + enddo + g(ig)=gthetai + ELSE + ind=ind+nres-1-i + ENDIF + enddo + + do i=2,nres-1 + if (itype(i).ne.10) then + IF (mask_side(i).eq.1) THEN + ig=ig+1 + galphai=0.0D0 + do k=1,3 + galphai=galphai+dxds(k,i)*gradx(k,i,icg) + enddo + g(ig)=galphai + ENDIF + endif + enddo + + + do i=2,nres-1 + if (itype(i).ne.10) then + IF (mask_side(i).eq.1) THEN + ig=ig+1 + gomegai=0.0D0 + do k=1,3 + gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg) + enddo + g(ig)=gomegai + ENDIF + endif + enddo + +C +C Add the components corresponding to local energy terms. +C + + ig=0 + igall=0 + do i=4,nres + igall=igall+1 + if (mask_phi(i).eq.1) then + ig=ig+1 + g(ig)=g(ig)+gloc(igall,icg) + endif + enddo + + do i=3,nres + igall=igall+1 + if (mask_theta(i).eq.1) then + ig=ig+1 + g(ig)=g(ig)+gloc(igall,icg) + endif + enddo + + do ij=1,2 + do i=2,nres-1 + if (itype(i).ne.10) then + igall=igall+1 + if (mask_side(i).eq.1) then + ig=ig+1 + g(ig)=g(ig)+gloc(igall,icg) + endif + endif + enddo + enddo + +cd do i=1,ig +cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i) +cd enddo + return + end +C----------------------------------------------------------------------------- + subroutine egb1(evdw) +C +C This subroutine calculates the interaction energy of nonbonded side chains +C assuming the Gay-Berne potential of interaction. +C + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.GEO' + include 'COMMON.VAR' + include 'COMMON.LOCAL' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.NAMES' + include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' + include 'COMMON.CALC' + include 'COMMON.CONTROL' + logical lprn + evdw=0.0D0 +c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon + evdw=0.0D0 + lprn=.false. +c if (icall.eq.0) lprn=.true. + ind=0 + do i=iatsc_s,iatsc_e + + + itypi=itype(i) + itypi1=itype(i+1) + xi=c(1,nres+i) + yi=c(2,nres+i) + zi=c(3,nres+i) + dxi=dc_norm(1,nres+i) + dyi=dc_norm(2,nres+i) + dzi=dc_norm(3,nres+i) + dsci_inv=dsc_inv(itypi) +C +C Calculate SC interaction energy. +C + do iint=1,nint_gr(i) + do j=istart(i,iint),iend(i,iint) + IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN + ind=ind+1 + itypj=itype(j) + dscj_inv=dsc_inv(itypj) + sig0ij=sigma(itypi,itypj) + chi1=chi(itypi,itypj) + chi2=chi(itypj,itypi) + chi12=chi1*chi2 + chip1=chip(itypi) + chip2=chip(itypj) + chip12=chip1*chip2 + alf1=alp(itypi) + alf2=alp(itypj) + alf12=0.5D0*(alf1+alf2) +C For diagnostics only!!! +c chi1=0.0D0 +c chi2=0.0D0 +c chi12=0.0D0 +c chip1=0.0D0 +c chip2=0.0D0 +c chip12=0.0D0 +c alf1=0.0D0 +c alf2=0.0D0 +c alf12=0.0D0 + xj=c(1,nres+j)-xi + yj=c(2,nres+j)-yi + zj=c(3,nres+j)-zi + dxj=dc_norm(1,nres+j) + dyj=dc_norm(2,nres+j) + dzj=dc_norm(3,nres+j) + rrij=1.0D0/(xj*xj+yj*yj+zj*zj) + rij=dsqrt(rrij) +C Calculate angle-dependent terms of energy and contributions to their +C derivatives. + call sc_angular + sigsq=1.0D0/sigsq + sig=sig0ij*dsqrt(sigsq) + rij_shift=1.0D0/rij-sig+sig0ij +C I hate to put IF's in the loops, but here don't have another choice!!!! + if (rij_shift.le.0.0D0) then + evdw=1.0D20 +cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') +cd & restyp(itypi),i,restyp(itypj),j, +cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq) + return + endif + sigder=-sig*sigsq +c--------------------------------------------------------------- + rij_shift=1.0D0/rij_shift + fac=rij_shift**expon + e1=fac*fac*aa(itypi,itypj) + e2=fac*bb(itypi,itypj) + evdwij=eps1*eps2rt*eps3rt*(e1+e2) + eps2der=evdwij*eps3rt + eps3der=evdwij*eps2rt + evdwij=evdwij*eps2rt*eps3rt + evdw=evdw+evdwij + if (lprn) then + sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) + epsi=bb(itypi,itypj)**2/aa(itypi,itypj) +cd write (iout,'(2(a3,i3,2x),17(0pf7.3))') +cd & restyp(itypi),i,restyp(itypj),j, +cd & epsi,sigm,chi1,chi2,chip1,chip2, +cd & eps1,eps2rt**2,eps3rt**2,sig,sig0ij, +cd & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, +cd & evdwij + endif + + if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') + & 'evdw',i,j,evdwij + +C Calculate gradient components. + e1=e1*eps1*eps2rt**2*eps3rt**2 + fac=-expon*(e1+evdwij)*rij_shift + sigder=fac*sigder + fac=rij*fac +C Calculate the radial part of the gradient + gg(1)=xj*fac + gg(2)=yj*fac + gg(3)=zj*fac +C Calculate angular part of the gradient. + call sc_grad + ENDIF + enddo ! j + enddo ! iint + enddo ! i + end +C-----------------------------------------------------------------------------