hdiff output

r30676/SBM.f 2016-07-06 15:35:50.495426595 +0100 r30675/SBM.f 2016-07-06 15:35:50.843431295 +0100
304:                 write(*,*) 'more than one restraint provided for atom ',SBMPRI(I)304:                 write(*,*) 'more than one restraint provided for atom ',SBMPRI(I)
305: !                call abort305: !                call abort
306:             endif306:             endif
307:             TARR(SBMPRI(I))=1307:             TARR(SBMPRI(I))=1
308:         if(SBMPRK(I,4) .ne. 0 .or. SBMPRK(I,5) .ne. 0 .or. SBMPRK(I,6) .ne.0)then  308:         if(SBMPRK(I,4) .ne. 0 .or. SBMPRK(I,5) .ne. 0 .or. SBMPRK(I,6) .ne.0)then  
309:           write(*,*) 'FATAL ERROR: Non-zero restraint cross-terms not supported'309:           write(*,*) 'FATAL ERROR: Non-zero restraint cross-terms not supported'
310:         endif310:         endif
311:        enddo 311:        enddo 
312:         MAXSEP=MAXSEPTEMP312:         MAXSEP=MAXSEPTEMP
313:        close(30)313:        close(30)
314:       END 314:                 I=1381
 315:                 write(*,*) I,CONCOEF1(I),CONCOEF2(I)
 316:        end
315: 317: 
316: !^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^end of SBMinit^^^^^^^^^^^^^^^^^^^^^^^^^^^^^318: !^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^end of SBMinit^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
317: 319: 
318: 320: 
319: !**************************************************************************321: !**************************************************************************
320: ! INCLUDEEXCLUSION helps keep track of which exclusions to include in322: ! INCLUDEEXCLUSION helps keep track of which exclusions to include in
321: ! the model323: ! the model
322: !**************************************************************************324: !**************************************************************************
323: 325: 
324:       SUBROUTINE INCLUDEEXCLUSIONS(NATOMS,ATOM1,ATOM2,EXCLIST,NEXCLUDE,MAXEXCLUDE,326:       SUBROUTINE INCLUDEEXCLUSIONS(NATOMS,ATOM1,ATOM2,EXCLIST,NEXCLUDE,MAXEXCLUDE,
401: 403: 
402:       energy = 0.0404:       energy = 0.0
403:       call SBMbonds(x,y,z,grad, energy, natoms,Ib1, Ib2,Rb, bK,NBA)405:       call SBMbonds(x,y,z,grad, energy, natoms,Ib1, Ib2,Rb, bK,NBA)
404:       call SBMangl(x,y,z,grad, energy, natoms,IT,JT,KT,ANTC,Tk,NTA)406:       call SBMangl(x,y,z,grad, energy, natoms,IT,JT,KT,ANTC,Tk,NTA)
405:       call SBMDihedral(x,y,z,grad, energy, natoms,IP,JP,KP,LP,PK,407:       call SBMDihedral(x,y,z,grad, energy, natoms,IP,JP,KP,LP,PK,
406:      Q PHITYPE,PHISBM,NPA)408:      Q PHITYPE,PHISBM,NPA)
407:       call SBMContacts(x,y,z,grad, energy,natoms,IC,JC, 409:       call SBMContacts(x,y,z,grad, energy,natoms,IC,JC, 
408:      Q CONCOEF1,CONCOEF2,NC,CONTACTTYPE)410:      Q CONCOEF1,CONCOEF2,NC,CONTACTTYPE)
409:       call SBMNonContacts(x,y,z,grad, energy, natoms, 411:       call SBMNonContacts(x,y,z,grad, energy, natoms, 
410:      Q NNEXL1,NNEXL2,NEXCLUSIONS,NNCINC,MAXSEP,NCswitch,NCcut,STT)412:      Q NNEXL1,NNEXL2,NEXCLUSIONS,NNCINC,MAXSEP,NCswitch,NCcut,STT)
411:       call SBMDHELEC(x,y,z,grad, energy, natoms, 413: !      call SBMDHELEC(x,y,z,grad, energy, natoms, 
412:      Q NNEXL1,NNEXL2,NEXCLUSIONS,PREFACTOR,KAPPA,DHswitch,DHcut,SBMCHARGE,SBMCHARGEON)414: !     Q NNEXL1,NNEXL2,NEXCLUSIONS,PREFACTOR,KAPPA,DHswitch,DHcut,SBMCHARGE,SBMCHARGEON)
413:       call SBMPR(x,y,z,grad, energy, natoms,SBMPRN,SBMPRI,SBMPRK,SBMPRX)415:       call SBMPR(x,y,z,grad, energy, natoms,SBMPRN,SBMPRI,SBMPRK,SBMPRX)
414: 416: 
415:       end417:       end
416: 418: 
417: 419: 
418: !<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<420: !<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
419: !* SBMBonds  computes the hookean force and energy between chosen atoms *421: !* SBMBonds  computes the hookean force and energy between chosen atoms *
420: !***********************************************************************422: !***********************************************************************
421: 423: 
422:       subroutine SBMBonds(x,y,z,grad,energy, natoms,Ib1, Ib2,Rb, bK,NBA)424:       subroutine SBMBonds(x,y,z,grad,energy, natoms,Ib1, Ib2,Rb, bK,NBA)
1235: !$OMP DO1237: !$OMP DO
1236:        DO I=1,NEXCLUSIONS1238:        DO I=1,NEXCLUSIONS
1237:          C1=NNEXL1(I) 1239:          C1=NNEXL1(I) 
1238:          C2=NNEXL2(I)1240:          C2=NNEXL2(I)
1239:          dx = X(C1) - X(C2)1241:          dx = X(C1) - X(C2)
1240:          dy = Y(C1) - Y(C2)1242:          dy = Y(C1) - Y(C2)
1241:          dz = Z(C1) - Z(C2)1243:          dz = Z(C1) - Z(C2)
1242:          r2 = dx**2 + dy**2 + dz**21244:          r2 = dx**2 + dy**2 + dz**2
1243:          if(r2 .le. DHcut2)then1245:          if(r2 .le. DHcut2)then
1244:           C2T=SBMCHARGE(C1)*SBMCHARGE(C2)1246:           C2T=SBMCHARGE(C1)*SBMCHARGE(C2)
 1247:  ! add force evaluation now
1245:           rm2 = 1/r21248:           rm2 = 1/r2
1246:           r1=sqrt(r2)1249:           r1=sqrt(r2)
1247:           energy=energy-PREFACTOR*C2T*SBMDHV(kappa,r1)1250:           energy=energy-PREFACTOR*C2T*SBMDHV(kappa,r1)
1248:           f_over_r=-PREFACTOR*C2T*SBMDHVP(kappa,r1)1251:           f_over_r=-PREFACTOR*C2T*SBMDHVP(kappa,r1)
1249:           if(r2 .gt. DHswitch2)then1252:           if(r2 .gt. DHswitch2)then
1250:            RD1=r1-DHswitch1253:            RD1=r1-DHswitch
1251:            f_over_r=f_over_r-C2T*(2*COEF2*RD1+3*COEF3*RD1**2)1254:            f_over_r=f_over_r-C2T*(2*COEF2*RD1+3*COEF3*RD1**2)
1252:            energy=energy-COEF2*RD1**2+COEF3*RD1**31255:            energy=energy-COEF2*RD1**2+COEF3*RD1**3
1253:           elseif(r2 .lt. DHswitch2)then1256:           elseif(r2 .lt. DHswitch2)then
1254:          ! normal DH term1257:          ! normal DH term


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0