1 subroutine init_dfa_vars
4 include 'COMMON.INTERACT'
28 CC WEIGHTS for each min
45 C weights for each E term
46 C these should be identical with
53 C precalculate exp table!
56 c dfaexp(ii) = exp(-ii*0.001d0 + 0.0005d0)
62 print *,'ishiftca=',ishiftca,'ilastca=',ilastca
68 subroutine read_dfa_info
70 C read fragment informations
72 implicit real*8 (a-h,o-z)
74 include 'COMMON.IOUNITS'
75 include 'COMMON.CHAIN'
77 include 'COMMON.FFIELD'
80 C NOTE THAT FILENAMES are FIXED, CURRENTLY!!
81 C THIS SHOULD BE MODIFIED!!
88 integer ica1, ica2,ica3,ica4,ica5
89 integer ishell, inca, itmp,iitmp
94 open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33)
96 33 write(iout,'(a)') 'Error opening dist_dfa.dat file'
99 write(iout,'(a)') 'dist_dfa.dat is opened!'
101 read(iodfa, '(a)') buffer
102 C read number of restraints
103 read(iodfa, *) IDFADIS
104 read(iodfa, *) dis_inc
106 read(iodfa, '(i10,1x,i10,1x,i10)') ica1, ica2, nval
125 C READ ANGLE RESTRAINTS
127 open(iodfa, file='phi_dfa.dat',status='old',err=35)
129 35 write(iout,'(a)') 'Error opening dist_dfa.dat file'
133 write(iout,'(a)') 'phi_dfa.dat is opened!'
136 read(iodfa, '(a)') buffer
137 C READ NUMBER OF RESTRAINTS
138 READ(iodfa, *) IDFAPHI
139 read(iodfa,*) phi_inc
141 read(iodfa,'(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
152 read(iodfa,*) tmp1,tmp2
166 open(iodfa, file='theta_dfa.dat',status='old',err=41)
168 41 write(iout,'(a)') 'Error opening dist_dfa.dat file'
171 write(iout,'(a)') 'theta_dfa.dat is opened!'
173 read(iodfa, '(a)') buffer
174 C READ NUMBER OF RESTRAINTS
175 READ(iodfa, *) IDFATHE
176 read(iodfa,*) the_inc
179 read(iodfa, '(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
190 read(iodfa,*) tmp1,tmp2
202 C END of READING ANGLE RESTRAINT!
204 C NUMBER OF NEIGHBOR CAs
205 open(iodfa,file='nei_dfa.dat',status='old',err=37)
207 37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
210 write(iout,'(a)') 'nei_dfa.dat is opened!'
212 read(iodfa, '(a)') buffer
213 C READ NUMBER OF RESTRAINTS
214 READ(iodfa, *) idfanei
215 read(iodfa,*) nei_inc
218 read(iodfa,'(2(i10,1x),i10)')ica1,ishell,nval
227 C write(*,*) 'READ NEI:',i,j,fnei(i,j)
237 C END OF NEIGHBORING CA
239 C READ BETA RESTRAINT
240 if (wdfa_beta.eq.0.0) return
241 open(iodfa, file='beta_dfa.dat',status='old',err=39)
243 39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
246 write(iout,'(a)') 'beta_dfa.dat is opened!'
248 read(iodfa,'(a)') buffer
250 read(iodfa,*) beta_inc
253 read(iodfa,*) ica1, iitmp
257 c write(*,*) 'BETA:',i,j,wtmp,wshet(i,j)
262 C END OF BETA RESTRAINT
267 subroutine edfad(edfadis)
269 implicit real*8 (a-h,o-z)
271 include 'COMMON.CHAIN'
272 include 'COMMON.DERIV'
275 double precision edfadis
276 integer i, iatm1, iatm2,idiff
277 double precision ckk, sckk,dist,texp
278 double precision jix,jiy,jiz,ep,fp,scc
285 iatm1=idislis(1,i)+ishiftca
286 iatm2=idislis(2,i)+ishiftca
287 idiff = abs(iatm1-iatm2)
289 JIX=c(1,iatm2)-c(1,iatm1)
290 JIY=c(2,iatm2)-c(2,iatm1)
291 JIZ=c(3,iatm2)-c(3,iatm1)
292 DIST=SQRT(JIX*JIX+JIY*JIY+JIZ*JIZ)
305 if (dtmp.ge.15.0d0) then
308 c texp = dfaexp( idint(dtmp*1000)+1 )/sckk
309 texp = exp(-dtmp)/sckk
312 ep=ep+sccdist(i,j)*texp
313 fp=fp+sccdist(i,j)*texp*dd*2.0d0/ckk
315 C write(*,'(2i8,6f12.5)') i, j, dist,
316 C & fdist(i,j), ep, fp, sccdist(i,j), scc
324 c IF(ABS(EP).lt.1.0d-20)THEN
327 c IF (ABS(FP).lt.1.0d-20) THEN
331 edfadis=edfadis+ep*dis_inc*wwdist
333 gdfad(1,iatm1) = gdfad(1,iatm1)-jix/dist*fp*dis_inc*wwdist
334 gdfad(2,iatm1) = gdfad(2,iatm1)-jiy/dist*fp*dis_inc*wwdist
335 gdfad(3,iatm1) = gdfad(3,iatm1)-jiz/dist*fp*dis_inc*wwdist
337 gdfad(1,iatm2) = gdfad(1,iatm2)+jix/dist*fp*dis_inc*wwdist
338 gdfad(2,iatm2) = gdfad(2,iatm2)+jiy/dist*fp*dis_inc*wwdist
339 gdfad(3,iatm2) = gdfad(3,iatm2)+jiz/dist*fp*dis_inc*wwdist
346 subroutine edfat(edfator)
348 implicit real*8 (a-h,o-z)
350 include 'COMMON.CHAIN'
351 include 'COMMON.DERIV'
356 double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5)
357 double precision cwidth, cwidth2
358 PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0)
359 parameter (TENM20=1.0d-20)
371 iatom(iii)=iphilis(iii,i)+ishiftca
374 C ANGLE VECTOR CALCULTION
375 RIX=C(1,IATOM(2))-C(1,IATOM(1))
376 RIY=C(2,IATOM(2))-C(2,IATOM(1))
377 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
379 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
380 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
381 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
383 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
384 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
385 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
387 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
388 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
389 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
391 GIX=RIY*RIPZ-RIZ*RIPY
392 GIY=RIZ*RIPX-RIX*RIPZ
393 GIZ=RIX*RIPY-RIY*RIPX
395 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
396 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
397 GIPZ=RIPX*RIPPY-RIPY*RIPPX
399 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
400 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
401 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
403 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
404 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
405 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
407 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
408 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
409 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
411 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
412 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
413 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
414 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
416 C END OF ANGLE VECTOR CALCULTION
418 TDOT=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
419 APHI(1)=TDOT/(DGI*DRIPP)
420 TDOT=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
421 APHI(2)=TDOT/(DGIP*DRIP3)
429 DDPS1=APHI(1)-FPHI1(i,j)
430 DDPS2=APHI(2)-FPHI2(i,j)
432 DTMP = (DDPS1**2+DDPS2**2)/CWIDTH2
434 if (dtmp.ge.15.0d0) then
437 c ps_tmp = dfaexp(idint(dtmp*1000)+1)
441 ephi=ephi+sccphi(i,j)*ps_tmp
443 tfphi1=tfphi1+sccphi(i,j)*ddps1/cwidth*ps_tmp
444 tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp
447 C write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
448 C & aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
451 ephi=-ephi/scc*phi_inc*wwangle
452 tfphi1=tfphi1/scc*phi_inc*wwangle
453 tfphi2=tfphi2/scc*phi_inc*wwangle
455 IF (ABS(EPHI).LT.1d-20) THEN
458 IF (ABS(TFPHI1).LT.1d-20) THEN
461 IF (ABS(TFPHI2).LT.1d-20) THEN
465 C FORCE DIRECTION CALCULATION
470 DM1=1.0d0/(DGI*DRIPP)
472 GIRPP=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
473 DM2=GIRPP/(DGI**3*DRIPP)
474 DM3=GIRPP/(DGI*DRIPP**3)
476 DM4=1.0d0/(DGIP*DRIP3)
478 GIRP3=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
479 DM5=GIRP3/(DGIP**3*DRIP3)
480 DM6=GIRP3/(DGIP*DRIP3**3)
482 TDX(1)=(RIPZ*RIPPY-RIPY*RIPPZ)*DM1
483 & +( GIZ* RIPY- GIY* RIPZ)*DM2
484 TDY(1)=(RIPX*RIPPZ-RIPZ*RIPPX)*DM1
485 & +( GIX* RIPZ- GIZ* RIPX)*DM2
486 TDZ(1)=(RIPY*RIPPX-RIPX*RIPPY)*DM1
487 & +( GIY* RIPX- GIX* RIPY)*DM2
491 C SECOND ATOM BY PHI1
492 TDX(2)=(CIPY*RIPPZ-CIPZ*RIPPY)*DM1
493 & -(CIPY*GIZ-CIPZ*GIY)*DM2
494 TDY(2)=(CIPZ*RIPPX-CIPX*RIPPZ)*DM1
495 & -(CIPZ*GIX-CIPX*GIZ)*DM2
496 TDZ(2)=(CIPX*RIPPY-CIPY*RIPPX)*DM1
497 & -(CIPX*GIY-CIPY*GIX)*DM2
501 C SECOND ATOM BY PHI2
503 & ((RIPPZ*RIP3Y-RIPPY*RIP3Z)*DM4
504 & +( GIPZ*RIPPY- GIPY*RIPPZ)*DM5)*TFPHI2
506 & ((RIPPX*RIP3Z-RIPPZ*RIP3X)*DM4
507 & +( GIPX*RIPPZ- GIPZ*RIPPX)*DM5)*TFPHI2
509 & ((RIPPY*RIP3X-RIPPX*RIP3Y)*DM4
510 & +( GIPY*RIPPX- GIPX*RIPPY)*DM5)*TFPHI2
512 TDX(3)=(-GIX+RIPPY*RIZ-RIPPZ*RIY)*DM1
513 & -(GIY*RIZ-RIY*GIZ)*DM2+RIPPX*DM3
514 TDY(3)=(-GIY+RIPPZ*RIX-RIPPX*RIZ)*DM1
515 & -(GIZ*RIX-RIZ*GIX)*DM2+RIPPY*DM3
516 TDZ(3)=(-GIZ+RIPPX*RIY-RIPPY*RIX)*DM1
517 & -(GIX*RIY-RIX*GIY)*DM2+RIPPZ*DM3
523 & ((CIPPY*RIP3Z-CIPPZ*RIP3Y)*DM4
524 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5)*TFPHI2
526 & ((CIPPZ*RIP3X-CIPPX*RIP3Z)*DM4
527 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5)*TFPHI2
529 & ((CIPPX*RIP3Y-CIPPY*RIP3X)*DM4
530 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5)*TFPHI2
531 C FOURTH ATOM BY PHI1
532 TDX(4)=(GIX*DM1-RIPPX*DM3)*TFPHI1
533 TDY(4)=(GIY*DM1-RIPPY*DM3)*TFPHI1
534 TDZ(4)=(GIZ*DM1-RIPPZ*DM3)*TFPHI1
535 C FOURTH ATOM BY PHI2
537 & ((-GIPX+RIP3Y*RIPZ-RIP3Z*RIPY)*DM4
538 & -( GIPY*RIPZ-RIPY*GIPZ)*DM5
539 & + RIP3X*DM6)*TFPHI2
541 & ((-GIPY+RIP3Z*RIPX-RIP3X*RIPZ)*DM4
542 & -( GIPZ*RIPX-RIPZ*GIPX)*DM5
543 & + RIP3Y*DM6)*TFPHI2
545 & ((-GIPZ+RIP3X*RIPY-RIP3Y*RIPX)*DM4
546 & -( GIPX*RIPY-RIPX*GIPY)*DM5
547 & + RIP3Z*DM6)*TFPHI2
549 TDX(5)=(GIPX*DM4-RIP3X*DM6)*TFPHI2
550 TDY(5)=(GIPY*DM4-RIP3Y*DM6)*TFPHI2
551 TDZ(5)=(GIPZ*DM4-RIP3Z*DM6)*TFPHI2
552 C END OF FORCE DIRECTION
555 gdfat(1,IATOM(II))=gdfat(1,IATOM(II))+TDX(II)
556 gdfat(2,IATOM(II))=gdfat(2,IATOM(II))+TDY(II)
557 gdfat(3,IATOM(II))=gdfat(3,IATOM(II))+TDZ(II)
560 enephi = enephi + ephi
561 c end of single assignment statement
563 C END OF PHI RESTRAINT
565 C START OF THETA ANGLE
570 iatom(iii)=ithelis(iii,i)+ishiftca
574 C ANGLE VECTOR CALCULTION
575 RIX=C(1,IATOM(2))-C(1,IATOM(1))
576 RIY=C(2,IATOM(2))-C(2,IATOM(1))
577 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
579 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
580 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
581 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
583 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
584 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
585 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
587 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
588 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
589 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
591 GIX=RIY*RIPZ-RIZ*RIPY
592 GIY=RIZ*RIPX-RIX*RIPZ
593 GIZ=RIX*RIPY-RIY*RIPX
595 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
596 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
597 GIPZ=RIPX*RIPPY-RIPY*RIPPX
599 GIPPX=RIPPY*RIP3Z-RIPPZ*RIP3Y
600 GIPPY=RIPPZ*RIP3X-RIPPX*RIP3Z
601 GIPPZ=RIPPX*RIP3Y-RIPPY*RIP3X
603 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
604 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
605 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
607 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
608 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
609 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
611 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
612 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
613 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
615 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
616 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
617 DGIPP=SQRT(GIPPX*GIPPX+GIPPY*GIPPY+GIPPZ*GIPPZ)
618 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
619 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
620 C END OF ANGLE VECTOR CALCULTION
622 TDOT=GIX*GIPX+GIY*GIPY+GIZ*GIPZ
623 ATHE(1)=TDOT/(DGI*DGIP)
624 TDOT=GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ
625 ATHE(2)=TDOT/(DGIP*DGIPP)
634 ddth1=athe(1)-fthe1(i,j) !cos(the1)-cos(the1_ref)
635 ddth2=athe(2)-fthe2(i,j) !cos(the2)-cos(the2_ref)
636 dtmp= (ddth1**2+ddth2**2)/cwidth2
637 if ( dtmp .ge. 15.0d0) then
640 c th_tmp = dfaexp ( idint(dtmp*1000)+1 )
644 ethe=ethe+sccthe(i,j)*th_tmp
646 tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1)
647 tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2)
649 C write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
650 C & athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
653 ethe=-ethe/scc*the_inc*wwangle
654 tfthe1=tfthe1/scc*the_inc*wwangle
655 tfthe2=tfthe2/scc*the_inc*wwangle
657 IF (ABS(ETHE).LT.TENM20) THEN
660 IF (ABS(TFTHE1).LT.TENM20) THEN
663 IF (ABS(TFTHE2).LT.TENM20) THEN
672 DM2=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI**3*DGIP)
673 DM3=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI*DGIP**3)
675 DM4=1.0d0/(DGIP*DGIPP)
676 DM5=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP**3*DGIPP)
677 DM6=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP*DGIPP**3)
679 C FIRST ATOM BY THETA1
680 TDX(1)=((RIPZ*GIPY-RIPY*GIPZ)*DM1
681 & -(GIY*RIPZ-GIZ*RIPY)*DM2)*TFTHE1
682 TDY(1)=((-RIPZ*GIPX+RIPX*GIPZ)*DM1
683 & -(-GIX*RIPZ+GIZ*RIPX)*DM2)*TFTHE1
684 TDZ(1)=((RIPY*GIPX-RIPX*GIPY)*DM1
685 & -(GIX*RIPY-GIY*RIPX)*DM2)*TFTHE1
686 C SECOND ATOM BY THETA1
687 TDX(2)=((CIPY*GIPZ-CIPZ*GIPY-RIPPY*GIZ+RIPPZ*GIY)*DM1
688 & -(CIPY*GIZ-CIPZ*GIY)*DM2
689 & +(RIPPY*GIPZ-RIPPZ*GIPY)*DM3)*TFTHE1
690 TDY(2)=((CIPZ*GIPX-CIPX*GIPZ-RIPPZ*GIX+RIPPX*GIZ)*DM1
691 & -(CIPZ*GIX-CIPX*GIZ)*DM2
692 & +(RIPPZ*GIPX-RIPPX*GIPZ)*DM3)*TFTHE1
693 TDZ(2)=((CIPX*GIPY-CIPY*GIPX-RIPPX*GIY+RIPPY*GIX)*DM1
694 & -(CIPX*GIY-CIPY*GIX)*DM2
695 & +(RIPPX*GIPY-RIPPY*GIPX)*DM3)*TFTHE1
696 C SECOND ATOM BY THETA2
698 & ((RIPPZ*GIPPY-RIPPY*GIPPZ)*DM4
699 & -(GIPY*RIPPZ-GIPZ*RIPPY)*DM5)*TFTHE2
701 & ((-RIPPZ*GIPPX+RIPPX*GIPPZ)*DM4
702 & -(-GIPX*RIPPZ+GIPZ*RIPPX)*DM5)*TFTHE2
704 & ((RIPPY*GIPPX-RIPPX*GIPPY)*DM4
705 & -(GIPX*RIPPY-GIPY*RIPPX)*DM5)*TFTHE2
706 C THIRD ATOM BY THETA1
707 TDX(3)=((GIPY*RIZ-GIPZ*RIY-GIY*CIPPZ+GIZ*CIPPY)*DM1
708 & -(GIY*RIZ-GIZ*RIY)*DM2
709 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM3) *TFTHE1
710 TDY(3)=((GIPZ*RIX-GIPX*RIZ-GIZ*CIPPX+GIX*CIPPZ)*DM1
711 & -(GIZ*RIX-GIX*RIZ)*DM2
712 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM3) *TFTHE1
713 TDZ(3)=((GIPX*RIY-GIPY*RIX-GIX*CIPPY+GIY*CIPPX)*DM1
714 & -(GIX*RIY-GIY*RIX)*DM2
715 & -(CIPPX*GIPY-CIPPY*GIPX)*DM3) *TFTHE1
716 C THIRD ATOM BY THETA2
718 & ((CIPPY*GIPPZ-CIPPZ*GIPPY-RIP3Y*GIPZ+RIP3Z*GIPY)*DM4
719 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5
720 & +(RIP3Y*GIPpZ-RIP3Z*GIPpY)*DM6) *TFTHE2
722 & ((CIPPZ*GIPPX-CIPPX*GIPPZ-RIP3Z*GIPX+RIP3X*GIPZ)*DM4
723 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5
724 & +(RIP3Z*GIPpX-RIP3X*GIPpZ)*DM6) *TFTHE2
726 & ((CIPPX*GIPPY-CIPPY*GIPPX-RIP3X*GIPY+RIP3Y*GIPX)*DM4
727 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5
728 & +(RIP3X*GIPpY-RIP3Y*GIPpX)*DM6) *TFTHE2
729 C FOURTH ATOM BY THETA1
730 TDX(4)=-((GIZ*RIPY-GIY*RIPZ)*DM1
731 & -(GIPZ*RIPY-GIPY*RIPZ)*DM3) *TFTHE1
732 TDY(4)=-((GIX*RIPZ-GIZ*RIPX)*DM1
733 & -(GIPX*RIPZ-GIPZ*RIPX)*DM3) *TFTHE1
734 TDZ(4)=-((GIY*RIPX-GIX*RIPY)*DM1
735 & -(GIPY*RIPX-GIPX*RIPY)*DM3) *TFTHE1
736 C FOURTH ATOM BY THETA2
738 & ((GIPPY*RIPZ-GIPPZ*RIPY-GIPY*CIP3Z+GIPZ*CIP3Y)*DM4
739 & -(GIPY*RIPZ-GIPZ*RIPY)*DM5
740 & -(CIP3Y*GIPPZ-CIP3Z*GIPPY)*DM6)*TFTHE2
742 & ((GIPPZ*RIPX-GIPPX*RIPZ-GIPZ*CIP3X+GIPX*CIP3Z)*DM4
743 & -(GIPZ*RIPX-GIPX*RIPZ)*DM5
744 & -(CIP3Z*GIPPX-CIP3X*GIPPZ)*DM6)*TFTHE2
746 & ((GIPPX*RIPY-GIPPY*RIPX-GIPX*CIP3Y+GIPY*CIP3X)*DM4
747 & -(GIPX*RIPY-GIPY*RIPX)*DM5
748 & -(CIP3X*GIPPY-CIP3Y*GIPPX)*DM6)*TFTHE2
749 C FIFTH ATOM BY THETA2
750 TDX(5)=-((GIPZ*RIPPY-GIPY*RIPPZ)*DM4
751 & -(GIPPZ*RIPPY-GIPPY*RIPPZ)*DM6)*TFTHE2
752 TDY(5)=-((GIPX*RIPPZ-GIPZ*RIPPX)*DM4
753 & -(GIPPX*RIPPZ-GIPPZ*RIPPX)*DM6)*TFTHE2
754 TDZ(5)=-((GIPY*RIPPX-GIPX*RIPPY)*DM4
755 & -(GIPPY*RIPPX-GIPPX*RIPPY)*DM6)*TFTHE2
756 C !! END OF FORCE DIRECTION!!!!
758 gdfat(1,iatom(II))=gdfat(1,iatom(II))+TDX(II)
759 gdfat(2,iatom(II))=gdfat(2,iatom(II))+TDY(II)
760 gdfat(3,iatom(II))=gdfat(3,iatom(II))+TDZ(II)
763 enethe = enethe + ethe
766 edfator = enephi + enethe
771 subroutine edfan(edfanei)
772 C DFA neighboring CA restraint
773 implicit real*8 (a-h,o-z)
775 include 'COMMON.CHAIN'
776 include 'COMMON.DERIV'
780 integer kshnum, n1atom
782 double precision enenei,tmp_n
783 double precision pai,hpai
784 double precision jix,jiy,jiz,ndiff,snorm_nei
785 double precision t2dx(maxres),t2dy(maxres),t2dz(maxres)
786 double precision dr,dr2,half,ntmp,dtmp
788 parameter(dr=0.25d0,dr2=0.50d0,half=0.50d0)
789 parameter(pai=3.14159265358979323846D0)
790 parameter(hpai=1.5707963267948966D0)
791 parameter(snorm_nei=0.886226925452758D0)
797 c print*, 's1:', s1(:)
798 c print*, 's2:', s2(:)
803 n1atom=ineilis(i)+ishiftca
804 C write(*,*) 'kshnum,n1atom:', kshnum, n1atom
817 do j = ishiftca+1, ilastca
819 if (n1atom.eq.j) cycle
821 jix=c(1,j)-c(1,n1atom)
822 jiy=c(2,j)-c(2,n1atom)
823 jiz=c(3,j)-c(3,n1atom)
824 dist=sqrt(jix*jix+jiy*jiy+jiz*jiz)
826 c write(*,*) n1atom, j, dist
829 if (dist.lt.s1(kshnum).and.
830 & dist.gt.s2(kshnum-1)) then
834 c write(*,*) 'case1:',tmp_n
843 elseif(dist.ge.s1(kshnum).and.
844 & dist.le.s2(kshnum)) then
846 dnei=(dist-s1(kshnum))/dr2*pai
847 tmp_n=tmp_n + half*(1+cos(dnei))
848 c write(*,*) 'case2:',tmp_n
849 ftmp=-pai*sin(dnei)/dr2/dist/2.0d0
859 elseif(dist.ge.s1(kshnum-1).and.
860 & dist.le.s2(kshnum-1)) then
861 dnei=(dist-s1(kshnum-1))/dr2*pai
862 tmp_n=tmp_n + 1.0d0 - half*(1+cos(dnei))
863 c write(*,*) 'case3:',tmp_n
864 ftmp = hpai*sin(dnei)/dr2/dist
876 elseif(kshnum.eq.1) then
878 if(dist.lt.s1(kshnum))then
881 c write(*,*) 'case4:',tmp_n
889 elseif(dist.ge.s1(kshnum).and.
890 & dist.le.s2(kshnum))then
892 dnei=(dist-s1(kshnum))/dr2*pai
893 tmp_n=tmp_n + half*(1+cos(dnei))
894 c write(*,*) 'case5:',tmp_n
895 ftmp = -hpai*sin(dnei)/dr2/dist
916 ndiff = tmp_n-fnei(i,imin)
919 if (dtmp.ge.15.0d0) then
922 c ntmp = dfaexp( idint(dtmp*1000) + 1 )
926 enei=enei+sccnei(i,imin)*ntmp
928 & sccnei(i,imin)*ntmp*ndiff*2.0d0
929 scc=scc+sccnei(i,imin)
931 c write(*,'(a,1x,2i8,f12.7,i8,3f12.7)')'NEI:',i,imin,tmp_n,
932 c & fnei(i,imin),sccnei(i,imin),enei,scc
935 enei=-enei/scc*snorm_nei*nei_inc*wwnei
936 tmp_fnei=tmp_fnei/scc*snorm_nei*nei_inc*wwnei
938 c if (abs(enei).lt.1.0d-20)then
941 c if (abs(tmp_fnei).lt.1.0d-20) then
950 do j=ishiftca+1,ilastca
951 t2dx(j)=t2dx(j)*tmp_fnei
952 t2dy(j)=t2dy(j)*tmp_fnei
953 t2dz(j)=t2dz(j)*tmp_fnei
956 gdfan(1,n1atom)=gdfan(1,n1atom)+t1dx
957 gdfan(2,n1atom)=gdfan(2,n1atom)+t1dy
958 gdfan(3,n1atom)=gdfan(3,n1atom)+t1dz
960 do j=ishiftca+1,ilastca
961 gdfan(1,j)=gdfan(1,j)+t2dx(j)
962 gdfan(2,j)=gdfan(2,j)+t2dy(j)
963 gdfan(3,j)=gdfan(3,j)+t2dz(j)
976 subroutine edfab(edfabeta)
978 implicit real*8 (a-h,o-z)
981 include 'COMMON.CHAIN'
982 include 'COMMON.DERIV'
986 parameter(PAI=3.14159265358979323846D0)
987 parameter (maxca=800)
989 real*8 bx(maxres),by(maxres),bz(maxres)
990 real*8 vbet(maxres,maxres)
991 real*8 shetfx(maxres),shetfy(maxres),shetfz(maxres)
992 real*8 shefx(maxres,12),shefy(maxres,12),shefz(maxres,12)
993 real*8 vbeta,vbetp,vbetm
994 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
996 real*8 dp45,dm45,w_beta
998 real*8 cph(maxca),cth(maxca)
999 real*8 atx(maxca),aty(maxca),atz(maxca)
1000 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
1001 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1002 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1004 real*8 astx(maxca),asty(maxca),astz(maxca)
1005 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1006 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1007 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1009 real*8 atxnum(maxca),atynum(maxca),atznum(maxca),
1010 & astxnum(maxca),astynum(maxca),astznum(maxca),
1011 & atmxnum(maxca),atmynum(maxca),atmznum(maxca),
1012 & astmxnum(maxca),astmynum(maxca),astmznum(maxca),
1013 & atmmxnum(maxca),atmmynum(maxca),atmmznum(maxca),
1014 & astmmxnum(maxca),astmmynum(maxca),astmmznum(maxca),
1015 & atm3xnum(maxca),atm3ynum(maxca),atm3znum(maxca),
1016 & astm3xnum(maxca),astm3ynum(maxca),astm3znum(maxca),
1017 & cth_orig(maxca),sth_orig(maxca)
1019 common /sheca/ bx,by,bz
1020 common /shee/ vbeta,vbet,vbetp,vbetm
1021 common /shetf/ shetfx,shetfy,shetfz
1022 common /shef/ shefx, shefy, shefz
1023 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
1024 & c00,s00,ulnex,dnex
1025 common /sheconst/ dp45,dm45,w_beta
1027 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1028 $ atmmz,atm3x,atm3y,atm3z
1029 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1030 $ astmmz,astm3x,astm3y,astm3z
1032 common /coscos/ cph,cth
1035 C End of sheet variables
1038 double precision enebet
1041 c bx=0.0d0;by=0.0d0;bz=0.0d0
1042 c shetfx=0.0d0;shetfy=0.0d0;shetfz=0.0d0
1046 do i=ishiftca+1,ilastca
1047 bx(i-ishiftca)=c(1,i)
1048 by(i-ishiftca)=c(2,i)
1049 bz(i-ishiftca)=c(3,i)
1052 c do i=1,ilastca-ishiftca
1053 c read(99,*) bx(i),by(i),bz(i)
1061 ULNEX=COS(60.0D0/180.0D0*PAI)
1068 C00=COS((1.0D0+10.0D0/180.0D0)*PAI)
1069 S00=SIN((1.0D0+10.0D0/180.0D0)*PAI)
1075 C END OF INITIALIZATION
1077 nca=ilastca-ishiftca
1079 call angvectors(nca)
1080 call sheetforce(nca,wshet)
1082 c end of sheet energy and force
1085 shetfx(j)=shetfx(j)*beta_inc
1086 shetfy(j)=shetfy(j)*beta_inc
1087 shetfz(j)=shetfz(j)*beta_inc
1088 c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
1091 vbeta=vbeta*beta_inc
1096 gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
1097 gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
1098 gdfab(3,j+ishiftca)=gdfab(3,j+ishiftca)-shetfz(j)
1103 write(*,'(5x,i5,10x,3f10.5)') j,bx(j),by(j),bz(j)
1117 call angvectors(nca)
1119 call angvectors(nca)
1120 atxnum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1121 astxnum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1123 atmxnum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1124 astmxnum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1127 atmmxnum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1128 astmmxnum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1131 atm3xnum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1132 astm3xnum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1136 call angvectors(nca)
1138 call angvectors(nca)
1140 atynum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1141 astynum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1143 atmynum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1144 astmynum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1147 atmmynum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1148 astmmynum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1151 atm3ynum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1152 astm3ynum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1156 call angvectors(nca)
1158 call angvectors(nca)
1161 atznum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1162 astznum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1164 atmznum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1165 astmznum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1168 atmmznum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1169 astmmznum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1172 atm3znum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1173 astm3znum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1179 write (*,'(2i5,a2,6f10.5)')
1180 & i,1,"x",atxnum(i),atx(i),atxnum(i)/atx(i),
1181 & astxnum(i),astx(i),astxnum(i)/astx(i),
1182 & i,1,"y",atynum(i),aty(i),atynum(i)/aty(i),
1183 & astynum(i),asty(i),astynum(i)/asty(i),
1184 & i,1,"z",atznum(i),atz(i),atznum(i)/atz(i),
1185 & astznum(i),astz(i),astznum(i)/astz(i),
1186 & i,2,"x",atmxnum(i),atmx(i),atmxnum(i)/atmx(i),
1187 & astmxnum(i),astmx(i),astmxnum(i)/astmx(i),
1188 & i,2,"y",atmynum(i),atmy(i),atmynum(i)/atmy(i),
1189 & astmynum(i),astmy(i),astmynum(i)/astmy(i),
1190 & i,2,"z",atmznum(i),atmz(i),atmznum(i)/atmz(i),
1191 & astmznum(i),astmz(i),astmznum(i)/astmz(i),
1192 & i,3,"x",atmmxnum(i),atmmx(i),atmmxnum(i)/atmmx(i),
1193 & astmmxnum(i),astmmx(i),astmmxnum(i)/astmmx(i),
1194 & i,3,"y",atmmynum(i),atmmy(i),atmmynum(i)/atmmy(i),
1195 & astmmynum(i),astmmy(i),astmmynum(i)/astmmy(i),
1196 & i,3,"z",atmmznum(i),atmmz(i),atmmznum(i)/atmmz(i),
1197 & astmmznum(i),astmmz(i),astmmznum(i)/astmmz(i),
1198 & i,4,"x",atm3xnum(i),atm3x(i),atm3xnum(i)/atm3x(i),
1199 & astm3xnum(i),astm3x(i),astm3xnum(i)/astm3x(i),
1200 & i,4,"y",atm3ynum(i),atm3y(i),atm3ynum(i)/atm3y(i),
1201 & astm3ynum(i),astm3y(i),astm3ynum(i)/astm3y(i),
1202 & i,4,"z",atm3znum(i),atm3z(i),atm3znum(i)/atm3z(i),
1203 & astm3znum(i),astm3z(i),astm3znum(i)/astm3z(i),
1204 & i,0," ",cth_orig(i),sth_orig(i)
1214 call angvectors(nca)
1215 call sheetforce(nca,wshet)
1216 vbeta1=vbeta*beta_inc
1218 call angvectors(nca)
1219 call sheetforce(nca,wshet)
1220 vbeta2=vbeta*beta_inc
1221 gdfab(1,j)=(vbeta2-vbeta1)/dinc/2
1225 call angvectors(nca)
1226 call sheetforce(nca,wshet)
1227 vbeta1=vbeta*beta_inc
1229 call angvectors(nca)
1230 call sheetforce(nca,wshet)
1231 vbeta2=vbeta*beta_inc
1232 gdfab(2,j)=(vbeta2-vbeta1)/dinc/2
1236 call angvectors(nca)
1237 call sheetforce(nca,wshet)
1238 vbeta1=vbeta*beta_inc
1240 call angvectors(nca)
1241 call sheetforce(nca,wshet)
1242 vbeta2=vbeta*beta_inc
1243 gdfab(3,j)=(vbeta2-vbeta1)/dinc/2
1250 call angvectors(nca)
1251 call sheetforce(nca,wshet)
1253 shetfx(j)=shetfx(j)*beta_inc
1254 shetfy(j)=shetfy(j)*beta_inc
1255 shetfz(j)=shetfz(j)*beta_inc
1259 write(*,*) 'xyz analytical and numerical gradient'
1261 write(*,'(5x,i5,10x,6f10.5)') j,-shetfx(j),-shetfy(j),-shetfz(j)
1262 & ,(-gdfab(i,j),i=1,3)
1266 write(*,'(5x,i5,10x,3f10.2)') j,shetfx(j)/gdfab(1,j),
1267 & shetfy(j)/gdfab(2,j),
1268 & shetfz(j)/gdfab(3,j)
1276 C-------------------------------------------------------------------------------
1277 subroutine angvectors(nca)
1278 c implicit real*4(a-h,o-z)
1282 parameter(maxca=800)
1284 parameter(PAI=3.14159265358979323846D0,zero=0.0d0)
1286 real*8 bx(maxca),by(maxca),bz(maxca)
1287 real*8 dis(maxca,maxca)
1288 real*8 apx(maxca),apy(maxca),apz(maxca)
1289 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
1290 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
1291 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
1292 real*8 atx(maxca),aty(maxca),atz(maxca)
1293 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
1294 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1295 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1296 real*8 astx(maxca),asty(maxca),astz(maxca)
1297 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1298 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1299 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1301 real*8 cph(maxca),cth(maxca)
1304 integer i, ip, ipp, ip3, j
1305 real*8 rx(maxca, maxca), ry(maxca, maxca), rz(maxca, maxca)
1306 real*8 rix, riy, riz, ripx, ripy, ripz, rippx, rippy, rippz
1307 real*8 gix, giy, giz, gipx, gipy, gipz, gippx, gippy, gippz
1308 real*8 cix, ciy, ciz, cipx, cipy, cipz
1309 real*8 gpcrp_x, gpcrp_y, gpcrp_z, d_gpcrp, gpcrp__g
1310 real*8 d10, d11, d12, d13, d20, d21, d22, d23, d24
1311 real*8 d30, d31, d32, d33, d34, d35, d40, d41, d42, d43
1312 real*8 d_gcr, d_gcr3, d_gmcrim,d_gmcrim3,dgmmcrimm,d_gmmcrimm3
1313 real*8 dg, dg3, dg30, dgm, dgm3, dgmm, dgmm3, dgp, dri
1314 real*8 dri3, drim, drim3, drimm, drip, dripp, g3gmm, g3rim
1315 real*8 g3x, g3y, g3z, d_gmmcrimm, g3rim_,gcr__gm
1316 real*8 gcr_x,gcr_y,gcr_z,ggm,ggp,gmcrim__gmm
1317 real*8 gmcrim_x,gmcrim_y,gmcrim_z,gmmcrimm__gmmm
1318 real*8 gmmcrimm_x,gmmcrimm_y,gmmcrimm_z,gmmgm,gmmr
1319 real*8 gmmx,gmmy,gmmz,gmrp,gmx,gmy,gmz,gpx,gpy,gpz
1320 real*8 grpp,gx,gy,gz
1321 real*8 rim3x,rim3y,rim3z,rimmx,rimmy,rimmz,rimx,rimy,rimz
1322 real*8 sd10,sd11,sd20,sd21,sd22,sd30,sd31,sd32,sd40,sd41
1323 integer inb,nmax,iselect
1325 common /sheca/ bx,by,bz
1326 common /difvec/ rx, ry, rz
1327 common /ulang/ ulcos
1328 common /phys1/ inb,nmax,iselect
1331 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
1332 & apmmz,apm3x,apm3y,apm3z
1333 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1334 & atmmz,atm3x,atm3y,atm3z
1335 common /coscos/ cph,cth
1336 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1337 & astmmz,astm3x,astm3y,astm3z
1339 C-------------------------------------------------------------------------------
1340 c write(*,*) 'inside angvectors'
1345 cph=zero; cth=zero; sth=zero
1346 apx=zero;apy=zero;apz=zero;apmx=zero;apmy=zero;apmz=zero
1347 apmmx=zero;apmmy=zero;apmmz=zero;apm3x=zero;apm3y=zero;apm3z=zero
1348 atx=zero;aty=zero;atz=zero;atmx=zero;atmy=zero;atmz=zero
1349 atmmx=zero;atmmy=zero;atmmz=zero;atm3x=zero;atm3y=zero;atm3z=zero
1350 astx=zero;asty=zero;astz=zero;astmx=zero;astmy=zero;astmz=zero
1351 astmmx=zero;astmmy=zero;astmmz=zero;astm3x=zero;astm3y=zero
1354 C r[x,y,z] calc and distance calculation
1355 rx=zero;ry=zero;rz=zero
1362 dis(i,j)=sqrt(rx(i,j)**2+ry(i,j)**2+rz(i,j)**2)
1363 c write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
1364 c write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
1365 c write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
1366 c write(*,*) 'dis(i,j):',i,j,dis(i,j)
1369 c end of r[x,y,z] calc
1375 if(dis(i,ip).ge.1.0e-8.and.dis(ip,ipp).ge.1.0e-8) then
1376 ulcos(i)=rx(i,ip)*rx(ip,ipp)+ry(i,ip)*ry(ip,ipp)
1377 $ +rz(i,ip)*rz(ip,ipp)
1378 ulcos(i)=ulcos(i)/(dis(i,ip)*dis(ip,ipp))
1381 c end of virtual bond angle
1382 c write(*,*) 'inside angvectors1'
1394 rippx=bx(ip3)-bx(ipp)
1395 rippy=by(ip3)-by(ipp)
1396 rippz=bz(ip3)-bz(ipp)
1398 gx=riy*ripz-riz*ripy
1399 gy=riz*ripx-rix*ripz
1400 gz=rix*ripy-riy*ripx
1401 gpx=ripy*rippz-ripz*rippy
1402 gpy=ripz*rippx-ripx*rippz
1403 gpz=ripx*rippy-ripy*rippx
1404 gpcrp_x=gpy*ripz-gpz*ripy
1405 gpcrp_y=gpz*ripx-gpx*ripz
1406 gpcrp_z=gpx*ripy-gpy*ripx
1407 d_gpcrp=sqrt(gpcrp_x**2+gpcrp_y**2+gpcrp_z**2)
1408 gpcrp__g=gx*gpy*ripz+gpx*ripy*gz+ripx*gpz*gy
1409 & -gz*gpy*ripx-gpz*ripy*gx-ripz*gpx*gy
1415 gmx=rimy*riz-rimz*riy
1416 gmy=rimz*rix-rimx*riz
1417 gmz=rimx*riy-rimy*rix
1418 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1420 ggm=gmx*gx+gmy*gy+gmz*gz
1421 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1427 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1429 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1430 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1432 c write(*,*) 'inside angvectors2'
1434 rimmx=bx(i-1)-bx(i-2)
1435 rimmy=by(i-1)-by(i-2)
1436 rimmz=bz(i-1)-bz(i-2)
1438 gmmx=rimmy*rimz-rimmz*rimy
1439 gmmy=rimmz*rimx-rimmx*rimz
1440 gmmz=rimmx*rimy-rimmy*rimx
1441 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1443 gmmgm=gmmx*gmx+gmmy*gmy+gmmz*gmz
1444 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1445 gmcrim_x=gmy*rimz-gmz*rimy
1446 gmcrim_y=gmz*rimx-gmx*rimz
1447 gmcrim_z=gmx*rimy-gmy*rimx
1448 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1449 d_gmcrim3=d_gmcrim**3
1450 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1451 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1455 rim3x=bx(i-2)-bx(i-3)
1456 rim3y=by(i-2)-by(i-3)
1457 rim3z=bz(i-2)-bz(i-3)
1458 g3x=rim3y*rimmz-rim3z*rimmy
1459 g3y=rim3z*rimmx-rim3x*rimmz
1460 g3z=rim3x*rimmy-rim3y*rimmx
1461 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1462 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1463 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1464 cc**********************************************************************
1465 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1466 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1467 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1468 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1469 d_gmmcrimm3=d_gmmcrimm**3
1470 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1471 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1478 dg=sqrt(gx**2+gy**2+gz**2)
1479 dgp=sqrt(gpx**2+gpy**2+gpz**2)
1482 ggp=gx*gpx+gy*gpy+gz*gpz
1483 grpp=gx*rippx+gy*rippy+gz*rippz
1485 if(dg.gt.0.0D0.and.dripp.gt.0.0D0.and.dgp.gt.0.0D0
1486 & .and.d_gpcrp.gt.0.0D0) then
1487 cph(i)=grpp/dg/dripp
1489 sth(i)=gpcrp__g/d_gpcrp/dg
1497 c write(*,*) 'inside angvectors3'
1499 if(dgp.gt.0.0D0.and.dg3.gt.0.0D0
1500 & .and.dripp.gt.0.0D0.and.d_gpcrp.gt.0.0D0) then
1503 d12=1.0D0/(dg*dripp)
1504 d13=grpp/(dg3*dripp)
1505 sd10=1.0D0/(d_gpcrp*dg)
1506 sd11=gpcrp__g/(d_gpcrp*dg3)
1516 atx(i)=(ripz*gpy-ripy*gpz)*d10
1517 & -(gy*ripz-gz*ripy)*d11
1518 aty(i)=(ripx*gpz-ripz*gpx)*d10
1519 & -(gz*ripx-gx*ripz)*d11
1520 atz(i)=(ripy*gpx-ripx*gpy)*d10
1521 & -(gx*ripy-gy*ripx)*d11
1522 astx(i)=sd10*(-gpx*ripy**2+ripx*gpz*ripz
1523 & +ripy*gpy*ripx-gpx*ripz**2)
1524 & -sd11*(gy*ripz-gz*ripy)
1525 asty(i)=sd10*(-gpy*ripz**2+gpx*ripy*ripx
1526 & -gpy*ripx**2+gpz*ripy*ripz)
1527 & -sd11*(-gx*ripz+gz*ripx)
1528 astz(i)=sd10*(ripy*gpy*ripz-gpz*ripx**2
1529 & -gpz*ripy**2+ripz*gpx*ripx)
1530 & -sd11*(gx*ripy-gy*ripx)
1531 apx(i)=(ripz*rippy-ripy*rippz)*d12
1532 & -(gy*ripz-gz*ripy)*d13
1533 apy(i)=(ripx*rippz-ripz*rippx)*d12
1534 & -(gz*ripx-gx*ripz)*d13
1535 apz(i)=(ripy*rippx-ripx*rippy)*d12
1536 & -(gx*ripy-gy*ripx)*d13
1548 if(dgm3.gt.0.0D0.and.dg3.gt.0.0D0.and.drip.gt.0.0D0
1549 & .and.d_gcr3.gt.0.0D0) then
1553 d23=1.0D0/(dgm*drip)
1554 d24=gmrp/(dgm3*drip)
1555 sd20=1.0D0/(d_gcr*dgm)
1556 sd21=gcr__gm/(d_gcr3*dgm)
1557 sd22=gcr__gm/(d_gcr*dgm3)
1568 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1569 & -(ciy*gmz-ciz*gmy)*d21
1570 & +(ripy*gz-ripz*gy)*d22
1571 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1572 & -(ciz*gmx-cix*gmz)*d21
1573 & +(ripz*gx-ripx*gz)*d22
1574 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1575 & -(cix*gmy-ciy*gmx)*d21
1576 & +(ripx*gy-ripy*gx)*d22
1577 cc**********************************************************************
1578 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1579 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1580 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1581 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1582 & +gcr_z*(-ripz*rix+gy))
1583 & -sd22*(-gmy*ciz+gmz*ciy)
1585 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1586 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1588 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1589 & -gcr_z*(ripz*riy+gx))
1590 & -sd22*(gmx*ciz-gmz*cix)
1592 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1593 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1595 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1596 & +gcr_z*(ripy*riy+ripx*rix))
1597 & -sd22*(-gmx*ciy+gmy*cix)
1598 cc**********************************************************************
1599 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1600 & -(ciy*gmz-ciz*gmy)*d24
1601 apmy(i)=(ciz*ripx-ripz*cix)*d23
1602 & -(ciz*gmx-cix*gmz)*d24
1603 apmz(i)=(cix*ripy-ripx*ciy)*d23
1604 & -(cix*gmy-ciy*gmx)*d24
1608 if(dgm3.gt.0.0D0.and.dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1609 & .and.d_gmcrim3.gt.0.0D0) then
1610 d30=1.0D0/(dgm*dgmm)
1611 d31=gmmgm/(dgm3*dgmm)
1612 d32=gmmgm/(dgm*dgmm3)
1613 d33=1.0D0/(dgmm*dri)
1614 d34=gmmr/(dgmm3*dri)
1615 d35=gmmr/(dgmm*dri3)
1616 sd30=1.0D0/(d_gmcrim*dgmm)
1617 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1618 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1631 c write(*,*) 'inside angvectors4'
1633 cc**********************************************************************
1634 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1635 & -(ciy*gmz-ciz*gmy)*d31
1636 & -(gmmy*rimmz-gmmz*rimmy)*d32
1637 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1638 & -(ciz*gmx-cix*gmz)*d31
1639 & -(gmmz*rimmx-gmmx*rimmz)*d32
1640 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1641 & -(cix*gmy-ciy*gmx)*d31
1642 & -(gmmx*rimmy-gmmy*rimmx)*d32
1643 cc**********************************************************************
1644 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1645 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1646 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1647 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1648 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1649 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1650 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1652 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1653 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1654 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1655 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1656 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1657 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1658 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1660 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1661 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1662 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1663 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1664 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1665 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1666 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1667 c**********************************************************************
1668 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1669 & -(gmmy*rimmz-gmmz*rimmy)*d34
1671 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1672 & -(gmmz*rimmx-gmmx*rimmz)*d34
1674 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1675 & -(gmmx*rimmy-gmmy*rimmx)*d34
1680 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1681 & .and.drim3.gt.0.0D0
1682 & .and.d_gmmcrimm3.gt.0.0D0) then
1683 d40=1.0D0/(dg30*dgmm)
1684 d41=g3gmm/(dg30*dgmm3)
1685 d42=1.0D0/(dg30*drim)
1686 d43=g3rim_/(dg30*drim3)
1687 sd40=1.0D0/(dg30*d_gmmcrimm)
1688 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1697 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1698 & -(gmmy*rimmz-gmmz*rimmy)*d41
1699 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1700 & -(gmmz*rimmx-gmmx*rimmz)*d41
1701 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1702 & -(gmmx*rimmy-gmmy*rimmx)*d41
1703 cc**********************************************************************
1704 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1705 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1706 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1707 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1709 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1710 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1711 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1712 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmy)
1714 c & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1716 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1717 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1718 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1719 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1720 c**********************************************************************
1721 apm3x(i)=g3x*d42-rimx*d43
1722 apm3y(i)=g3y*d42-rimy*d43
1723 apm3z(i)=g3z*d42-rimz*d43
1726 c*******************************************************************************
1728 c write(*,*) 'inside angvectors5'
1735 rimmx=bx(i-1)-bx(i-2)
1736 rimmy=by(i-1)-by(i-2)
1737 rimmz=bz(i-1)-bz(i-2)
1738 rim3x=bx(i-2)-bx(i-3)
1739 rim3y=by(i-2)-by(i-3)
1740 rim3z=bz(i-2)-bz(i-3)
1741 gmmx=rimmy*rimz-rimmz*rimy
1742 gmmy=rimmz*rimx-rimmx*rimz
1743 gmmz=rimmx*rimy-rimmy*rimx
1744 g3x=rim3y*rimmz-rim3z*rimmy
1745 g3y=rim3z*rimmx-rim3x*rimmz
1746 g3z=rim3x*rimmy-rim3y*rimmx
1748 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1749 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1750 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1755 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1756 cc**********************************************************************
1757 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1758 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1759 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1760 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1761 d_gmmcrimm3=d_gmmcrimm**3
1762 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1763 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1765 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1766 & .and.drim3.gt.0.0D0
1767 & .and.d_gmmcrimm3.gt.0.0D0) then
1768 d40=1.0D0/(dg30*dgmm)
1769 d41=g3gmm/(dg30*dgmm3)
1770 d42=1.0D0/(dg30*drim)
1771 d43=g3rim_/(dg30*drim3)
1772 sd40=1.0D0/(dg30*d_gmmcrimm)
1773 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1782 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1783 & -(gmmy*rimmz-gmmz*rimmy)*d41
1784 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1785 & -(gmmz*rimmx-gmmx*rimmz)*d41
1786 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1787 & -(gmmx*rimmy-gmmy*rimmx)*d41
1788 cc**********************************************************************
1789 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1790 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1791 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1792 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1794 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1795 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1796 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1797 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1799 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1800 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1801 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1802 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1803 cc**********************************************************************
1804 apm3x(i)=g3x*d42-rimx*d43
1805 apm3y(i)=g3y*d42-rimy*d43
1806 apm3z(i)=g3z*d42-rimz*d43
1816 gmx=rimy*riz-rimz*riy
1817 gmy=rimz*rix-rimx*riz
1818 gmz=rimx*riy-rimy*rix
1819 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1823 gmmgm=gmmx*gmx+gmmy*gmy+gmmz+gmz
1824 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1825 gmcrim_x=gmy*rimz-gmz*rimy
1826 gmcrim_y=gmz*rimx-gmx*rimz
1827 gmcrim_z=gmx*rimy-gmy*rimx
1828 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1829 d_gmcrim3=d_gmcrim**3
1830 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1831 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1833 if(dgm3.gt.0.0D0.and.
1834 & dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1835 & .and.d_gmcrim3.gt.0.0D0) then
1836 d30=1.0D0/(dgm*dgmm)
1837 d31=gmmgm/(dgm3*dgmm)
1838 d32=gmmgm/(dgm*dgmm3)
1839 d33=1.0D0/(dgmm*dri)
1840 d34=gmmr/(dgmm3*dri)
1841 d35=gmmr/(dgmm*dri3)
1842 sd30=1.0D0/(d_gmcrim*dgmm)
1843 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1844 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1857 cc**********************************************************************
1858 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1859 & -(ciy*gmz-ciz*gmy)*d31
1860 & -(gmmy*rimmz-gmmz*rimmy)*d32
1861 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1862 & -(ciz*gmx-cix*gmz)*d31
1863 & -(gmmz*rimmx-gmmx*rimmz)*d32
1864 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1865 & -(cix*gmy-ciy*gmx)*d31
1866 & -(gmmx*rimmy-gmmy*rimmx)*d32
1867 cc**********************************************************************
1868 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1869 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1870 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1871 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1872 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1873 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1874 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1876 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1877 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1878 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1879 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1880 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1881 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1882 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1884 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1885 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1886 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1887 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1888 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1889 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1890 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1891 cc**********************************************************************
1892 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1893 & -(gmmy*rimmz-gmmz*rimmy)*d34
1895 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1896 & -(gmmz*rimmx-gmmx*rimmz)*d34
1898 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1899 & -(gmmx*rimmy-gmmy*rimmx)*d34
1903 c write(*,*) 'inside angvectors6'
1913 gx=riy*ripz-riz*ripy
1914 gy=riz*ripx-rix*ripz
1915 gz=rix*ripy-riy*ripx
1916 ggm=gmx*gx+gmy*gy+gmz*gz
1917 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1918 dg=sqrt(gx**2+gy**2+gz**2)
1924 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1926 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1927 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1928 if(dgm3.gt.0.0D0.and.
1929 & dg3.gt.0.0D0.and.drip.gt.0.0D0.and.d_gcr3.gt.0.0D0
1934 d23=1.0D0/(dgm*drip)
1935 d24=gmrp/(dgm3*drip)
1936 sd20=1.0D0/(d_gcr*dgm)
1937 sd21=gcr__gm/(d_gcr3*dgm)
1938 sd22=gcr__gm/(d_gcr*dgm3)
1949 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1950 & -(ciy*gmz-ciz*gmy)*d21
1951 & +(ripy*gz-ripz*gy)*d22
1952 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1953 & -(ciz*gmx-cix*gmz)*d21
1954 & +(ripz*gx-ripx*gz)*d22
1955 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1956 & -(cix*gmy-ciy*gmx)*d21
1957 & +(ripx*gy-ripy*gx)*d22
1958 cc**********************************************************************
1959 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1960 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1961 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1962 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1963 & +gcr_z*(-ripz*rix+gy))
1964 & -sd22*(-gmy*ciz+gmz*ciy)
1966 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1967 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1969 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1970 & -gcr_z*(ripz*riy+gx))
1971 & -sd22*(gmx*ciz-gmz*cix)
1973 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1974 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1976 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1977 & +gcr_z*(ripy*riy+ripx*rix))
1978 & -sd22*(-gmx*ciy+gmy*cix)
1979 cc**********************************************************************
1981 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1982 & -(ciy*gmz-ciz*gmy)*d24
1983 apmy(i)=(ciz*ripx-ripz*cix)*d23
1984 & -(ciz*gmx-cix*gmz)*d24
1985 apmz(i)=(cix*ripy-ripx*ciy)*d23
1986 & -(cix*gmy-ciy*gmx)*d24
1994 c-------------------------------------------------------------------------------
1995 C---------------------------------------------------------------------------------
1996 subroutine sheetforce(nca,wshet)
1999 c this should be matched with dfa.fcm
2001 parameter(maxca=800)
2002 cc**********************************************************************
2005 integer inb,nmax,iselect
2007 c real*8 dfaexp(15001)
2009 real*8 vbeta,vbetp,vbetm
2010 real*8 shefx(maxca,12)
2011 real*8 shefy(maxca,12),shefz(maxca,12)
2012 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2013 real*8 vbet(maxca,maxca)
2014 real*8 wshet(maxca,maxca)
2015 real*8 bx(maxca),by(maxca),bz(maxca)
2017 common /sheca/ bx,by,bz
2018 common /phys1/ inb,nmax,iselect
2019 common /shef/ shefx,shefy,shefz
2020 common /shee/ vbeta,vbet,vbetp,vbetm
2021 common /shetf/ shetfx,shetfy,shetfz
2038 call sheetene(nca,wshet)
2041 887 format(a,1x,i6,3x,f12.8)
2042 888 format(a,1x,i4,1x,i4,3x,f12.8)
2043 889 format(a,1x,i4,3x,f12.8)
2044 !write(2,*) 'coord : '
2046 !write(2,887) 'bx:',i,bx(i)
2047 !write(2,887) 'by:',i,by(i)
2048 !write(2,887) 'bz:',i,bz(i)
2050 !write(2,*) 'After sheetforce1'
2053 !write(2,888) 'shefx :',i,k,shefx(i,k)
2054 !write(2,888) 'shefy :',i,k,shefy(i,k)
2055 !write(2,888) 'shefz :',i,k,shefz(i,k)
2061 !write(2,*) 'After sheetforce5'
2064 !write(2,888) 'shefx :',i,k,shefx(i,k)
2065 !write(2,888) 'shefy :',i,k,shefy(i,k)
2066 !write(2,888) 'shefz :',i,k,shefz(i,k)
2072 !write(2,*) 'After sheetforce6'
2075 !write(2,888) 'shefx :',i,k,shefx(i,k)
2076 !write(2,888) 'shefy :',i,k,shefy(i,k)
2077 !write(2,888) 'shefz :',i,k,shefz(i,k)
2083 !write(2,*) 'After sheetforce11'
2086 !write(2,888) 'shefx :',i,k,shefx(i,k)
2087 !write(2,888) 'shefy :',i,k,shefy(i,k)
2088 !write(2,888) 'shefz :',i,k,shefz(i,k)
2094 !write(2,*) 'After sheetforce12'
2097 !write(2,888) 'shefx :',i,k,shefx(i,k)
2098 !write(2,888) 'shefy :',i,k,shefy(i,k)
2099 !write(2,888) 'shefz :',i,k,shefz(i,k)
2105 shetfx(i)=shetfx(i)+shefx(i,k)
2106 shetfy(i)=shetfy(i)+shefy(i,k)
2107 shetfz(i)=shetfz(i)+shefz(i,k)
2110 !write(2,*) 'Beta Finished'
2112 !write(2,889) 'shetfx : ',i,shetfx(i)
2113 !write(2,889) 'shetfy : ',i,shetfy(i)
2114 !write(2,889) 'shetfz : ',i,shetfz(i)
2120 c-------------------------------------------------------------------------------
2121 subroutine sheetene(nca,wshet)
2124 parameter(maxca=800)
2125 real*8 dfa_cutoff,dfa_cutoff_delta
2126 parameter(dfa_cutoff=15.5d0)
2127 parameter(dfa_cutoff_delta=0.5d0)
2128 cc******************************************************************************
2130 c real*8 dfaexp(15001)
2131 real*8 dtmp1, dtmp2, dtmp3
2133 real*8 vbet(maxca,maxca)
2134 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2135 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2136 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2137 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2138 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2139 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2140 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2141 real*8 cph(maxca),cth(maxca)
2142 real*8 rx(maxca,maxca)
2143 real*8 ry(maxca,maxca),rz(maxca,maxca)
2144 real*8 bx(maxca),by(maxca),bz(maxca)
2145 real*8 dis(maxca,maxca)
2147 cc**********************************************************************
2148 real*8 astx(maxca),asty(maxca),astz(maxca)
2149 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2150 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2151 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2153 real*8 wshet(maxca,maxca)
2154 real*8 dp45, dm45, w_beta
2155 real*8 c00, s00, ulnex, dnex, dca,dlhb,ulhb,dshe,dldhb,uldhb
2157 integer i,ip,ipp,j,jp,jpp,inb,nmax,iselect
2159 real*8 vbeta,vbetp,vbetm,y,y1,y2,yshe1,yshe2,yy1,yy2
2161 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2162 common /shetf/ shetfx,shetfy,shetfz
2164 common /sheca/ bx,by,bz
2165 common /phys1/ inb,nmax,iselect
2167 common /difvec/ rx,ry,rz
2168 common /coscos/ cph,cth
2169 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2170 & c00,s00,ulnex,dnex
2171 common /sheconst/ dp45,dm45,w_beta
2172 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2173 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2174 common /shee/ vbeta,vbet,vbetp,vbetm
2175 common /ulang/ ulcos
2176 cc**********************************************************************
2177 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2178 & astmmz,astm3x,astm3y,astm3z
2181 real*8 r_pair_mat(maxca,maxca)
2182 real*8 e_gcont,fprim_gcont,de_gcont
2183 ci integer istrand(maxca,maxca)
2184 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2185 ci common /shetest/ istrand,istrand_p,istrand_m
2186 common /beta_p/ r_pair_mat
2187 C-------------------------------------------------------------------------------
2191 r_pair_mat(i,j)=wshet(i,j)
2192 c write(*,*) 'r_pair_mat :',i,j,r_pair_mat(i,j)
2204 if (dis(i,j).lt.dfa_cutoff) then
2205 call gcont(dis(i,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2206 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2213 cc**********************************************************************
2214 y1=(cth(i)*c00+sth(i)*s00-1.0D0)**2
2215 & +(cth(j)*c00+sth(j)*s00-1.0D0)**2
2217 y2=(ulcos(i)-ulnex)**2+(ulcos(ip)-ulnex)**2
2218 & +(ulcos(j)-ulnex)**2+(ulcos(jp)-ulnex)**2
2231 ci if(istrand(i,j).eq.1) then
2233 yy1=-0.5d0*(dis(ip,jp)-ulhb)**2/dlhb
2234 yy2=-0.5d0*(dis(ipp,jpp)-ulhb)**2/dlhb
2237 pin1(i,j)=(rx(ip,jp)*rx(ip,ipp)+ry(ip,jp)*ry(ip,ipp)
2238 $ +rz(ip,jp)*rz(ip,ipp))/(dis(ip,jp)*dis(ip,ipp))
2239 pin2(i,j)=(rx(ip,jp)*rx(jp,jpp)+ry(ip,jp)*ry(jp,jpp)
2240 $ +rz(ip,jp)*rz(jp,jpp))/(dis(ip,jp)*dis(jp,jpp))
2241 pin3(i,j)=(rx(ipp,jpp)*rx(ip,ipp)+ry(ipp,jpp)*ry(ip,ipp)
2242 $ +rz(ipp,jpp)*rz(ip,ipp))/(dis(ipp,jpp)*dis(ip,ipp))
2243 pin4(i,j)=(rx(ipp,jpp)*rx(jp,jpp)+ry(ipp,jpp)*ry(jp,jpp)
2244 $ +rz(ipp,jpp)*rz(jp,jpp))/(dis(ipp,jpp)*dis(jp,jpp))
2246 yshe1=pin1(i,j)**2+pin2(i,j)**2
2247 yshe1=-0.5d0*yshe1/dshe
2248 yshe2=pin3(i,j)**2+pin4(i,j)**2
2249 yshe2=-0.5d0*yshe2/dshe
2251 ci if((yshe1+yshe2).ge.-4) then
2258 C write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
2259 C write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
2260 C write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
2261 C write(*,*) 'dis(i,j):',i,j,dis(i,j)
2262 C write(*,*) 'rx(ip,jp):',ip,jp,bx(ip),bx(jp),rx(ip,jp)
2263 C write(*,*) 'rx(ip,ipp):',ip,ipp,bx(ip),bx(ipp),rx(ip,ipp)
2264 C write(*,*) 'pin1:',pin1(i,j)
2265 C write(*,*) 'pin2:',pin2(i,j)
2266 C write(*,*) 'pin3:',pin3(i,j)
2267 C write(*,*) 'pin4:',pin4(i,j)
2270 C write(*,*) 'yy1:',yy1
2271 C write(*,*) 'yy2:',yy2
2272 C write(*,*) 'yshe1:',yshe1
2273 C write(*,*) 'yshe2:',yshe2
2276 ci if (istrand_p(i,j).eq.1) then
2284 dtmp3 = y+yy1+yy2+yshe1+yshe2
2286 C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
2287 C write(*,*)'2', y,yy1,yy2
2288 C write(*,*)'3', yshe1,yshe2
2290 cc if (dtmp3.le.-35.0d0) then
2291 c vbetap(i,j)=-dp45*exp(dtmp3)
2292 cc vbetap(i,j)=0.0d0
2294 c vbetap(i,j)=-dp45*dfaexp(idint(-dtmp3*1000)+1)
2295 vbetap(i,j)=-dp45*exp(dtmp3)
2298 cc if (dtmp1.le.-35.0d0) then
2299 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2300 cc vbetap1(i,j)=0.0d0
2302 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)
2303 c $ *dfaexp(idint(-dtmp1*1000)+1)
2304 vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2307 cc if (dtmp2.le.-35.0d0) then
2308 C vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2309 cc vbetap2(i,j)=0.0d0
2311 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)
2312 c $ *dfaexp(idint(-dtmp2*1000)+1)
2313 vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2316 c vbetap(i,j)=-dp45*exp(y+yy1+yy2+yshe1+yshe2)
2317 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(y+yy1+yshe1)
2318 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(y+yy2+yshe2)
2320 ! write(*,*) 'r_pair_mat>',i+1,j+1,r_pair_mat(i+1,j+1)
2321 ! write(*,*) 'r_pair_mat>',i+2,j+2,r_pair_mat(i+2,j+2)
2323 ci elseif (istrand_p(i,j).eq.0)then
2329 yy1=-0.5d0*(dis(ip,jpp)-ulhb)**2/dlhb
2330 yy2=-0.5d0*(dis(ipp,jp)-ulhb)**2/dlhb
2332 pina1(i,j)=(rx(ip,jpp)*rx(ip,ipp)+ry(ip,jpp)*ry(ip,ipp)
2333 $ +rz(ip,jpp)*rz(ip,ipp))/(dis(ip,jpp)*dis(ip,ipp))
2334 pina2(i,j)=(rx(ip,jpp)*rx(jp,jpp)+ry(ip,jpp)*ry(jp,jpp)
2335 $ +rz(ip,jpp)*rz(jp,jpp))/(dis(ip,jpp)*dis(jp,jpp))
2336 pina3(i,j)=(rx(jp,ipp)*rx(ip,ipp)+ry(jp,ipp)*ry(ip,ipp)
2337 $ +rz(jp,ipp)*rz(ip,ipp))/(dis(jp,ipp)*dis(ip,ipp))
2338 pina4(i,j)=(rx(jp,ipp)*rx(jp,jpp)+ry(jp,ipp)*ry(jp,jpp)
2339 $ +rz(jp,ipp)*rz(jp,jpp))/(dis(jp,ipp)*dis(jp,jpp))
2341 yshe1=pina1(i,j)**2+pina2(i,j)**2
2342 yshe1=-0.5d0*yshe1/dshe
2343 yshe2=pina3(i,j)**2+pina4(i,j)**2
2344 yshe2=-0.5d0*yshe2/dshe
2346 ci if((yshe1+yshe2).ge.-4) then
2353 C write(*,*) 'pina1:',pina1(i,j)
2354 C write(*,*) 'pina2:',pina2(i,j)
2355 C write(*,*) 'pina3:',pina3(i,j)
2356 C write(*,*) 'pina4:',pina4(i,j)
2357 C write(*,*) 'yshe1:',yshe1
2358 C write(*,*) 'yshe2:',yshe2
2359 C write(*,*) 'dshe:',dshe
2361 ci if (istrand_m(i,j).eq.1) then
2368 dtmp3=y+yy1+yy2+yshe1+yshe2
2372 cc if(dtmp3 .le. -35.0d0) then
2373 c vbetam(i,j)=-dm45*exp(dtmp3)
2374 cc vbetam(i,j)=0.0d0
2376 c vbetam(i,j)=-dm45*dfaexp(idint(-dtmp3*1000)+1)
2377 vbetam(i,j)=-dm45*exp(dtmp3)
2380 cc if(dtmp1 .le. -35.0d0) then
2381 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2382 cc vbetam1(i,j)=0.0d0
2384 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)
2385 c $ *dfaexp(idint(-dtmp1*1000)+1)
2386 vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2389 cc if(dtmp2.le.-35.0d0) then
2390 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2391 cc vbetam2(i,j)=0.0d0
2393 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)
2394 c $ *dfaexp(idint(-dtmp2*1000)+1)
2395 vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2398 ci elseif (istrand_m(i,j).eq.0)then
2405 c vbetam(i,j)=-dm45*exp(y+yy1+yy2+yshe1+yshe2)
2406 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(y+yy1+yshe1)
2407 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
2409 ! write(*,*) 'r_pair_mat>',i+1,j+2,r_pair_mat(i+1,j+2)
2410 ! write(*,*) 'r_pair_mat>',i+2,j+1,r_pair_mat(i+2,j+1)
2412 uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
2413 uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
2415 c write(*,*) 'uup,uum:', uup, uum
2417 c uup=vbetap1(i,j)+vbetap2(i,j)
2418 c uum=vbetam1(i,j)+vbetam2(i,j)
2423 vbeta=vbeta+vbet(i,j)*e_gcont
2426 if (dis(i,j) .ge. dfa_cutoff-2*dfa_cutoff_delta) then
2427 c gradient correction from gcont
2428 de_gcont=vbet(i,j)*fprim_gcont/dis(i,j)
2429 shetfx(i)=shetfx(i) + de_gcont*rx(i,j)
2430 shetfy(i)=shetfy(i) + de_gcont*ry(i,j)
2431 shetfz(i)=shetfz(i) + de_gcont*rz(i,j)
2433 shetfx(j)=shetfx(j) - de_gcont*rx(i,j)
2434 shetfy(j)=shetfy(j) - de_gcont*ry(i,j)
2435 shetfz(j)=shetfz(j) - de_gcont*rz(i,j)
2437 c energy correction from gcont
2438 vbet(i,j)=vbet(i,j)*e_gcont
2439 vbetap(i,j)=vbetap(i,j)*e_gcont
2440 vbetap1(i,j)=vbetap1(i,j)*e_gcont
2441 vbetap2(i,j)=vbetap2(i,j)*e_gcont
2442 vbetam(i,j)=vbetam(i,j)*e_gcont
2443 vbetam1(i,j)=vbetam1(i,j)*e_gcont
2444 vbetam2(i,j)=vbetam2(i,j)*e_gcont
2448 ci elseif(istrand(i,j).eq.0)then
2452 c write(*,*) 'uup,uum:',uup,uum
2453 c write(*,*) 'vbetap(i,j):',vbetap(i,j)
2454 c write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2455 c write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2456 c write(*,*) 'vbetam(i,j):',vbetam(i,j)
2457 c write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2458 c write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2459 c write(*,*) 'uup:',uup
2460 c write(*,*) 'uum:',uum
2461 c write(*,*) 'vbetp:',vbetp
2462 c write(*,*) 'vbetm:',vbetm
2463 c write(*,*) 'vbet(i,j):',vbet(i,j)
2480 ! write(*,*) 'I,J:', i,j
2481 ! write(*,*) 'vbetap(i,j):',vbetap(i,j)
2482 ! write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2483 ! write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2484 ! write(*,*) 'vbetam(i,j):',vbetam(i,j)
2485 ! write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2486 ! write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2487 ! write(*,*) 'vbet(i,j):',vbet(i,j)
2493 c-------------------------------------------------------------------------------
2494 subroutine sheetforce1
2497 parameter(maxca=800)
2498 real*8 dfa_cutoff,dfa_cutoff_delta
2499 parameter(dfa_cutoff=15.5d0)
2500 parameter(dfa_cutoff_delta=0.5d0)
2501 cc**********************************************************************
2502 real*8 vbet(maxca,maxca)
2503 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2504 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2505 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2506 real*8 cph(maxca),cth(maxca)
2507 real*8 rx(maxca,maxca)
2508 real*8 ry(maxca,maxca),rz(maxca,maxca)
2509 real*8 bx(maxca),by(maxca),bz(maxca)
2510 real*8 dis(maxca,maxca)
2511 real*8 shefx(maxca,12)
2512 real*8 shefy(maxca,12),shefz(maxca,12)
2513 real*8 atx(maxca),aty(maxca),atz(maxca)
2514 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
2515 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
2516 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
2517 real*8 apx(maxca),apy(maxca),apz(maxca)
2518 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
2519 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
2520 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
2522 real*8 astx(maxca),asty(maxca),astz(maxca)
2523 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2524 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2525 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2527 real*8 w_beta,dp45, dm45
2528 real*8 vbeta, vbetp, vbetm
2529 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2530 $ c00,s00,ulnex,dnex
2531 integer inb,nmax,iselect
2533 common /phys1/ inb,nmax,iselect
2535 common /difvec/ rx,ry,rz
2536 common /coscos/ cph,cth
2537 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2538 $ c00,s00,ulnex,dnex
2539 common /sheconst/ dp45,dm45,w_beta
2540 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2541 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
2542 $ atmmz,atm3x,atm3y,atm3z
2543 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
2544 $ apmmz,apm3x,apm3y,apm3z
2545 common /shef/ shefx,shefy,shefz
2546 common /shee/ vbeta,vbet,vbetp,vbetm
2547 common /ulang/ ulcos
2548 c c**********************************************************************
2549 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2550 $ astmmz,astm3x,astm3y,astm3z
2552 C--------------------------------------------------------------------------------
2554 integer i,j,im3,imm,im,ip,ipp,jm,jmm,jm3,jp,jpp
2555 real*8 c1,v1,cc1,dmm,dmm__,fx,fy,fz,c2,v2,dmm1
2556 real*8 c3,v3,cc2,cc3,dmm3,dmm3__,c4,v4,c7,v7,cc7,c8,v8,cc8
2557 real*8 c9,v9,cc9,dmm9,dmm9__,c10,v10,dmm2,dmm1__,dmm2_1,dmm2_2
2558 real*8 dmm7,dmm8,dmm7__,dmm8_1,dmm8_2
2559 real*8 e_gcont,fprim_gcont
2560 C--------------------------------------------------------------------------------
2565 c1=(cth(im3)*c00+sth(im3)*s00-1)/dca
2570 cc1=(ulcos(imm)-ulnex)/dnex
2571 dmm=cc1/(dis(imm,im)*dis(im,i))
2572 dmm__=cc1*ulcos(imm)/dis(im,i)**2
2573 fx=rx(imm,im)*dmm-rx(im,i)*dmm__
2574 fy=ry(imm,im)*dmm-ry(im,i)*dmm__
2575 fz=rz(imm,im)*dmm-rz(im,i)*dmm__
2579 fx=fx+(atm3x(i)*c00+astm3x(i)*s00)*c1
2580 fy=fy+(atm3y(i)*c00+astm3y(i)*s00)*c1
2581 fz=fz+(atm3z(i)*c00+astm3z(i)*s00)*c1
2591 c2=(cth(imm)*c00+sth(imm)*s00-1)/dca
2596 cc1=(ulcos(imm)-ulnex)/dnex
2597 cc2=(ulcos(im)-ulnex)/dnex
2598 dmm1=cc1/(dis(imm,im)*dis(im,i))
2599 dmm2=cc2/(dis(im,i)*dis(i,ip))
2600 dmm1__=cc1*ulcos(imm)/dis(im,i)**2
2601 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2602 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2603 cc**********************************************************************
2604 fx=rx(imm,im)*dmm1-rx(im,i)*dmm1__+rx(i,ip)*dmm2-rx(im,i)*dmm2
2605 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2
2606 fy=ry(imm,im)*dmm1-ry(im,i)*dmm1__+ry(i,ip)*dmm2-ry(im,i)*dmm2
2607 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2
2608 fz=rz(imm,im)*dmm1-rz(im,i)*dmm1__+rz(i,ip)*dmm2-rz(im,i)*dmm2
2609 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2
2613 fx=fx+(atmmx(i)*c00+astmmx(i)*s00)*c2
2614 fy=fy+(atmmy(i)*c00+astmmy(i)*s00)*c2
2615 fz=fz+(atmmz(i)*c00+astmmz(i)*s00)*c2
2624 c3=(cth(im)*c00+sth(im)*s00-1)/dca
2629 cc2=(ulcos(im)-ulnex)/dnex
2630 cc3=(ulcos(i)-ulnex)/dnex
2631 dmm2=cc2/(dis(im,i)*dis(i,ip))
2632 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2633 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2634 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2635 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2636 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm2-rx(im,i)*dmm2
2637 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2+rx(i,ip)*dmm3__
2638 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm2-ry(im,i)*dmm2
2639 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2+ry(i,ip)*dmm3__
2640 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm2-rz(im,i)*dmm2
2641 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2+rz(i,ip)*dmm3__
2645 fx=fx+(atmx(i)*c00+astmx(i)*s00)*c3
2646 fy=fy+(atmy(i)*c00+astmy(i)*s00)*c3
2647 fz=fz+(atmz(i)*c00+astmz(i)*s00)*c3
2655 c4=(cth(i)*c00+sth(i)*s00-1)/dca
2660 cc3=(ulcos(i)-ulnex)/dnex
2661 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2662 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2663 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm3__
2664 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm3__
2665 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm3__
2669 fx=fx+(atx(i)*c00+astx(i)*s00)*c4
2670 fy=fy+(aty(i)*c00+asty(i)*s00)*c4
2671 fz=fz+(atz(i)*c00+astz(i)*s00)*c4
2680 c7=(cth(jm3)*c00+sth(jm3)*s00-1)/dca
2685 cc7=(ulcos(jmm)-ulnex)/dnex
2686 dmm=cc7/(dis(jmm,jm)*dis(jm,j))
2687 dmm__=cc7*ulcos(jmm)/dis(jm,j)**2
2688 fx=rx(jmm,jm)*dmm-rx(jm,j)*dmm__
2689 fy=ry(jmm,jm)*dmm-ry(jm,j)*dmm__
2690 fz=rz(jmm,jm)*dmm-rz(jm,j)*dmm__
2694 fx=fx+(atm3x(j)*c00+astm3x(j)*s00)*c7
2695 fy=fy+(atm3y(j)*c00+astm3y(j)*s00)*c7
2696 fz=fz+(atm3z(j)*c00+astm3z(j)*s00)*c7
2705 c8=(cth(jmm)*c00+sth(jmm)*s00-1)/dca
2710 cc7=(ulcos(jmm)-ulnex)/dnex
2711 cc8=(ulcos(jm)-ulnex)/dnex
2712 dmm7=cc7/(dis(jmm,jm)*dis(jm,j))
2713 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2714 dmm7__=cc7*ulcos(jmm)/dis(jm,j)**2
2715 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2716 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2717 fx=rx(jmm,jm)*dmm7+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2718 $ -rx(jm,j)*dmm7__-rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2
2719 fy=ry(jmm,jm)*dmm7+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2720 $ -ry(jm,j)*dmm7__-ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2
2721 fz=rz(jmm,jm)*dmm7+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2722 $ -rz(jm,j)*dmm7__-rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2
2726 fx=fx+(atmmx(j)*c00+astmmx(j)*s00)*c8
2727 fy=fy+(atmmy(j)*c00+astmmy(j)*s00)*c8
2728 fz=fz+(atmmz(j)*c00+astmmz(j)*s00)*c8
2738 c9=(cth(jm)*c00+sth(jm)*s00-1)/dca
2743 cc8=(ulcos(jm)-ulnex)/dnex
2744 cc9=(ulcos(j)-ulnex)/dnex
2745 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2746 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2747 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2748 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2749 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2750 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2751 $ -rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2+rx(j,jp)*dmm9__
2752 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2753 $ -ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2+ry(j,jp)*dmm9__
2754 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2755 $ -rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2+rz(j,jp)*dmm9__
2759 fx=fx+(atmx(j)*c00+astmx(j)*s00)*c9
2760 fy=fy+(atmy(j)*c00+astmy(j)*s00)*c9
2761 fz=fz+(atmz(j)*c00+astmz(j)*s00)*c9
2770 c10=(cth(j)*c00+sth(j)*s00-1)/dca
2775 cc9=(ulcos(j)-ulnex)/dnex
2776 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2777 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2778 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm9__
2779 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm9__
2780 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm9__
2784 fx=fx+(atx(j)*c00+astx(j)*s00)*c10
2785 fy=fy+(aty(j)*c00+asty(j)*s00)*c10
2786 fz=fz+(atz(j)*c00+astz(j)*s00)*c10
2794 c----------------------------------------------------------------------------
2795 subroutine sheetforce5
2798 parameter(maxca=800)
2799 real*8 dfa_cutoff,dfa_cutoff_delta
2800 parameter(dfa_cutoff=15.5d0)
2801 parameter(dfa_cutoff_delta=0.5d0)
2802 cc**********************************************************************
2803 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2804 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2805 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2806 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2807 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2808 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2809 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2810 real*8 rx(maxca,maxca)
2811 real*8 ry(maxca,maxca),rz(maxca,maxca)
2812 real*8 bx(maxca),by(maxca),bz(maxca)
2813 real*8 dis(maxca,maxca)
2814 real*8 shefx(maxca,12),shefy(maxca,12)
2815 real*8 shefz(maxca,12)
2816 real*8 dp45,dm45,w_beta
2817 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2818 $ c00,s00,ulnex,dnex
2819 integer inb,nmax,iselect
2820 cc**********************************************************************
2821 common /phys1/ inb,nmax,iselect
2823 common /difvec/ rx,ry,rz
2824 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2825 $ c00,s00,ulnex,dnex
2826 common /sheconst/ dp45,dm45,w_beta
2827 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2828 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2829 common /shef/ shefx,shefy,shefz
2830 ci integer istrand(maxca,maxca)
2831 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2832 ci common /shetest/ istrand,istrand_p,istrand_m
2833 c********************************************************************************
2835 integer i,imm,im,jp,jpp,j
2836 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
2837 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
2838 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z
2839 real*8 y66x,y66y,y66z,yy6,yyy4,yyy5a,yyy5b
2840 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
2841 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b
2842 real*8 e_gcont,fprim_gcont
2843 c********************************************************************************
2849 if (dis(imm,j).lt.dfa_cutoff) then
2850 call gcont(dis(imm,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2851 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2856 ci if(istrand(imm,j).eq.1
2857 ci & .and.(istrand_p(imm,j)+istrand_m(imm,j)).ge.1) then
2860 yy1=-(dis(i,jpp)-ulhb)/dlhb
2861 y1x=rx(jpp,i)/dis(i,jpp)
2862 y1y=ry(jpp,i)/dis(i,jpp)
2863 y1z=rz(jpp,i)/dis(i,jpp)
2868 yy33=1.0D0/(dis(im,jp)*dis(im,i))
2869 yyy3=pin1(imm,j)/(dis(im,i)**2)
2870 yy3=-pin1(imm,j)/dshe
2871 y3x=(yy33*rx(im,jp)-yyy3*rx(im,i))*yy3
2872 y3y=(yy33*ry(im,jp)-yyy3*ry(im,i))*yy3
2873 y3z=(yy33*rz(im,jp)-yyy3*rz(im,i))*yy3
2875 yy44=1.0D0/(dis(i,jpp)*dis(im,i))
2876 yyy4a=pin3(imm,j)/(dis(i,jpp)**2)
2877 yyy4b=pin3(imm,j)/(dis(im,i)**2)
2878 yy4=-pin3(imm,j)/dshe
2879 y4x=(yy44*(rx(i,jpp)-rx(im,i))+yyy4a*rx(i,jpp)
2880 $ -yyy4b*rx(im,i))*yy4
2881 y4y=(yy44*(ry(i,jpp)-ry(im,i))+yyy4a*ry(i,jpp)
2882 $ -yyy4b*ry(im,i))*yy4
2883 y4z=(yy44*(rz(i,jpp)-rz(im,i))+yyy4a*rz(i,jpp)
2884 $ -yyy4b*rz(im,i))*yy4
2887 yy55=1.0D0/(dis(i,jpp)*dis(jp,jpp))
2888 yyy5=pin4(imm,j)/(dis(i,jpp)**2)
2889 yy5=-pin4(imm,j)/dshe
2890 y5x=(-yy55*rx(jp,jpp)+yyy5*rx(i,jpp))*yy5
2891 y5y=(-yy55*ry(jp,jpp)+yyy5*ry(i,jpp))*yy5
2892 y5z=(-yy55*rz(jp,jpp)+yyy5*rz(i,jpp))*yy5
2905 shefx(i,5)=shefx(i,5)-sx*vbetap(imm,j)
2906 $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2907 shefy(i,5)=shefy(i,5)-sy*vbetap(imm,j)
2908 $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2909 shefz(i,5)=shefz(i,5)-sz*vbetap(imm,j)
2910 $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2912 ! shefx(i,5)=shefx(i,5)
2913 ! $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2914 ! shefy(i,5)=shefy(i,5)
2915 ! $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2916 ! shefz(i,5)=shefz(i,5)
2917 ! $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2919 yy6=-(dis(i,jp)-uldhb)/dldhb
2920 y6x=rx(jp,i)/dis(i,jp)
2921 y6y=ry(jp,i)/dis(i,jp)
2922 y6z=rz(jp,i)/dis(i,jp)
2927 yy88=1.0D0/(dis(im,jpp)*dis(im,i))
2928 yyy8=pina1(imm,j)/(dis(im,i)**2)
2929 yy8=-pina1(imm,j)/dshe
2930 y8x=(yy88*rx(im,jpp)-yyy8*rx(im,i))*yy8
2931 y8y=(yy88*ry(im,jpp)-yyy8*ry(im,i))*yy8
2932 y8z=(yy88*rz(im,jpp)-yyy8*rz(im,i))*yy8
2934 yy99=1.0D0/(dis(jp,i)*dis(im,i))
2935 yyy9a=pina3(imm,j)/(dis(jp,i)**2)
2936 yyy9b=pina3(imm,j)/(dis(im,i)**2)
2937 yy9=-pina3(imm,j)/dshe
2938 y9x=(yy99*(rx(jp,i)+rx(im,i))-yyy9a*rx(jp,i)
2939 $ -yyy9b*rx(im,i))*yy9
2940 y9y=(yy99*(ry(jp,i)+ry(im,i))-yyy9a*ry(jp,i)
2941 $ -yyy9b*ry(im,i))*yy9
2942 y9z=(yy99*(rz(jp,i)+rz(im,i))-yyy9a*rz(jp,i)
2943 $ -yyy9b*rz(im,i))*yy9
2945 yy1010=1.0D0/(dis(jp,i)*dis(jp,jpp))
2946 yyy10=pina4(imm,j)/(dis(jp,i)**2)
2947 yy10=-pina4(imm,j)/dshe
2948 y10x=(yy1010*rx(jp,jpp)-yyy10*rx(jp,i))*yy10
2949 y10y=(yy1010*ry(jp,jpp)-yyy10*ry(jp,i))*yy10
2950 y10z=(yy1010*rz(jp,jpp)-yyy10*rz(jp,i))*yy10
2952 sx=y66x+y8x+y9x+y10x
2953 sy=y66y+y8y+y9y+y10y
2954 sz=y66z+y8z+y9z+y10z
2963 shefx(i,5)=shefx(i,5)-sx*vbetam(imm,j)
2964 $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2965 shefy(i,5)=shefy(i,5)-sy*vbetam(imm,j)
2966 $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2967 shefz(i,5)=shefz(i,5)-sz*vbetam(imm,j)
2968 $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2970 ! shefx(i,5)=shefx(i,5)
2971 ! $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2972 ! shefy(i,5)=shefy(i,5)
2973 ! $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2974 ! shefz(i,5)=shefz(i,5)
2975 ! $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2985 c--------------------------------------------------------------------------c
2986 subroutine sheetforce6
2989 parameter(maxca=800)
2990 real*8 dfa_cutoff,dfa_cutoff_delta
2991 parameter(dfa_cutoff=15.5d0)
2992 parameter(dfa_cutoff_delta=0.5d0)
2993 cc**********************************************************************
2994 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2995 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2996 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2997 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2998 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2999 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3000 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3001 real*8 rx(maxca,maxca)
3002 real*8 ry(maxca,maxca),rz(maxca,maxca)
3003 real*8 bx(maxca),by(maxca),bz(maxca)
3004 real*8 dis(maxca,maxca)
3005 real*8 shefx(maxca,12),shefy(maxca,12)
3006 real*8 shefz(maxca,12)
3007 real*8 dp45,dm45,w_beta
3008 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3009 $ c00,s00,ulnex,dnex
3010 integer inb,nmax,iselect
3011 cc**********************************************************************
3012 common /phys1/ inb,nmax,iselect
3014 common /difvec/ rx,ry,rz
3015 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3016 $ c00,s00,ulnex,dnex
3017 common /sheconst/ dp45,dm45,w_beta
3018 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3019 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3020 common /shef/ shefx,shefy,shefz
3021 ci integer istrand(maxca,maxca)
3022 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3023 ci common /shetest/ istrand,istrand_p,istrand_m
3024 cc**********************************************************************
3026 integer i,imm,im,jp,jpp,j,ip
3027 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3028 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3029 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3030 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3031 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b,yyy4
3032 real*8 yyy3a,yyy3b,y66z,yy6,yyy5a,yyy5b
3033 real*8 e_gcont,fprim_gcont
3034 C********************************************************************************
3040 if (dis(im,j).lt.dfa_cutoff) then
3041 call gcont(dis(im,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3042 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3047 ci if(istrand(im,j).eq.1
3048 ci & .and.(istrand_p(im,j)+istrand_m(im,j)).ge.1) then
3051 yy1=-(dis(i,jp)-ulhb)/dlhb
3052 y1x=rx(jp,i)/dis(i,jp)
3053 y1y=ry(jp,i)/dis(i,jp)
3054 y1z=rz(jp,i)/dis(i,jp)
3059 yy33=1.0D0/(dis(i,jp)*dis(i,ip))
3060 yyy3a=pin1(im,j)/(dis(i,jp)**2)
3061 yyy3b=pin1(im,j)/(dis(i,ip)**2)
3062 yy3=-pin1(im,j)/dshe
3063 y3x=(-yy33*(rx(i,ip)+rx(i,jp))+yyy3a*rx(i,jp)
3064 $ +yyy3b*rx(i,ip))*yy3
3065 y3y=(-yy33*(ry(i,ip)+ry(i,jp))+yyy3a*ry(i,jp)
3066 $ +yyy3b*ry(i,ip))*yy3
3067 y3z=(-yy33*(rz(i,ip)+rz(i,jp))+yyy3a*rz(i,jp)
3068 $ +yyy3b*rz(i,ip))*yy3
3070 yy44=1.0D0/(dis(i,jp)*dis(jp,jpp))
3071 yyy4=pin2(im,j)/(dis(i,jp)**2)
3072 yy4=-pin2(im,j)/dshe
3073 y4x=(-yy44*rx(jp,jpp)+yyy4*rx(i,jp))*yy4
3074 y4y=(-yy44*ry(jp,jpp)+yyy4*ry(i,jp))*yy4
3075 y4z=(-yy44*rz(jp,jpp)+yyy4*rz(i,jp))*yy4
3077 yy55=1.0D0/(dis(ip,jpp)*dis(i,ip))
3078 yyy5=pin3(im,j)/(dis(i,ip)**2)
3079 yy5=-pin3(im,j)/dshe
3080 y5x=(-yy55*rx(ip,jpp)+yyy5*rx(i,ip))*yy5
3081 y5y=(-yy55*ry(ip,jpp)+yyy5*ry(i,ip))*yy5
3082 y5z=(-yy55*rz(ip,jpp)+yyy5*rz(i,ip))*yy5
3095 shefx(i,6)=shefx(i,6)-sx*vbetap(im,j)
3096 $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3097 shefy(i,6)=shefy(i,6)-sy*vbetap(im,j)
3098 $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3099 shefz(i,6)=shefz(i,6)-sz*vbetap(im,j)
3100 $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3101 ! shefx(i,6)=shefx(i,6)
3102 ! $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3103 ! shefy(i,6)=shefy(i,6)
3104 ! $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3105 ! shefz(i,6)=shefz(i,6)
3106 ! $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3108 yy6=-(dis(jpp,i)-uldhb)/dldhb
3109 y6x=rx(jpp,i)/dis(jpp,i)
3110 y6y=ry(jpp,i)/dis(jpp,i)
3111 y6z=rz(jpp,i)/dis(jpp,i)
3116 yy88=1.0D0/(dis(i,jpp)*dis(i,ip))
3117 yyy8a=pina1(im,j)/(dis(i,jpp)**2)
3118 yyy8b=pina1(im,j)/(dis(i,ip)**2)
3119 yy8=-pina1(im,j)/dshe
3120 y8x=(-yy88*(rx(i,jpp)+rx(i,ip))+yyy8a*rx(i,jpp)
3121 $ +yyy8b*rx(i,ip))*yy8
3122 y8y=(-yy88*(ry(i,jpp)+ry(i,ip))+yyy8a*ry(i,jpp)
3123 $ +yyy8b*ry(i,ip))*yy8
3124 y8z=(-yy88*(rz(i,jpp)+rz(i,ip))+yyy8a*rz(i,jpp)
3125 $ +yyy8b*rz(i,ip))*yy8
3127 yy99=1.0D0/(dis(i,jpp)*dis(jp,jpp))
3128 yyy9=pina2(im,j)/(dis(i,jpp)**2)
3129 yy9=-pina2(im,j)/dshe
3130 y9x=(-yy99*rx(jp,jpp)+yyy9*rx(i,jpp))*yy9
3131 y9y=(-yy99*ry(jp,jpp)+yyy9*ry(i,jpp))*yy9
3132 y9z=(-yy99*rz(jp,jpp)+yyy9*rz(i,jpp))*yy9
3134 yy1010=1.0D0/(dis(jp,ip)*dis(i,ip))
3135 yyy10=pina3(im,j)/(dis(i,ip)**2)
3136 yy10=-pina3(im,j)/dshe
3137 y10x=(-yy1010*rx(jp,ip)+yyy10*rx(i,ip))*yy10
3138 y10y=(-yy1010*ry(jp,ip)+yyy10*ry(i,ip))*yy10
3139 y10z=(-yy1010*rz(jp,ip)+yyy10*rz(i,ip))*yy10
3141 sx=y66x+y8x+y9x+y10x
3142 sy=y66y+y8y+y9y+y10y
3143 sz=y66z+y8z+y9z+y10z
3152 shefx(i,6)=shefx(i,6)-sx*vbetam(im,j)
3153 $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3154 shefy(i,6)=shefy(i,6)-sy*vbetam(im,j)
3155 $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3156 shefz(i,6)=shefz(i,6)-sz*vbetam(im,j)
3157 $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3159 ! shefx(i,6)=shefx(i,6)
3160 ! $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3161 ! shefy(i,6)=shefy(i,6)
3162 ! $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3163 ! shefz(i,6)=shefz(i,6)
3164 ! $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3174 c-----------------------------------------------------------------------
3175 subroutine sheetforce11
3178 parameter(maxca=800)
3179 real*8 dfa_cutoff,dfa_cutoff_delta
3180 parameter(dfa_cutoff=15.5d0)
3181 parameter(dfa_cutoff_delta=0.5d0)
3182 cc**********************************************************************
3183 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3184 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3185 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3186 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3187 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3188 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3189 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3190 real*8 rx(maxca,maxca)
3191 real*8 ry(maxca,maxca),rz(maxca,maxca)
3192 real*8 bx(maxca),by(maxca),bz(maxca)
3193 real*8 dis(maxca,maxca)
3194 real*8 shefx(maxca,12),shefy(maxca,12)
3195 real*8 shefz(maxca,12)
3196 real*8 dp45,dm45,w_beta
3197 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3198 $ c00,s00,ulnex,dnex
3199 integer inb,nmax,iselect
3200 cc**********************************************************************
3201 common /phys1/ inb,nmax,iselect
3203 common /difvec/ rx,ry,rz
3204 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3205 $ c00,s00,ulnex,dnex
3206 common /sheconst/ dp45,dm45,w_beta
3207 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3208 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3209 common /shef/ shefx,shefy,shefz
3210 ci integer istrand(maxca,maxca)
3211 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3212 ci common /shetest/ istrand,istrand_p,istrand_m
3213 C********************************************************************************
3215 integer j,jm,jmm,ip,i,ipp
3216 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3217 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y
3218 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3219 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y
3220 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy4,yyy5a,yyy5b,yy6
3221 real*8 yyy9a,yyy9b,y5z,y66z,y9z,yyy8
3222 real*8 e_gcont,fprim_gcont
3223 C********************************************************************************
3230 if (dis(i,jmm).lt.dfa_cutoff) then
3231 call gcont(dis(i,jmm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3232 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3237 ci if(istrand(i,jmm).eq.1
3238 ci & .and.(istrand_p(i,jmm)+istrand_m(i,jmm)).ge.1) then
3241 yy1=-(dis(ipp,j)-ulhb)/dlhb
3242 y1x=rx(ipp,j)/dis(ipp,j)
3243 y1y=ry(ipp,j)/dis(ipp,j)
3244 y1z=rz(ipp,j)/dis(ipp,j)
3249 yy33=1.0D0/(dis(ip,jm)*dis(jm,j))
3250 yyy3=pin2(i,jmm)/(dis(jm,j)**2)
3251 yy3=-pin2(i,jmm)/dshe
3252 y3x=(yy33*rx(ip,jm)-yyy3*rx(jm,j))*yy3
3253 y3y=(yy33*ry(ip,jm)-yyy3*ry(jm,j))*yy3
3254 y3z=(yy33*rz(ip,jm)-yyy3*rz(jm,j))*yy3
3256 yy44=1.0D0/(dis(ipp,j)*dis(ip,ipp))
3257 yyy4=pin3(i,jmm)/(dis(ipp,j)**2)
3258 yy4=-pin3(i,jmm)/dshe
3259 y4x=(yy44*rx(ip,ipp)-yyy4*rx(ipp,j))*yy4
3260 y4y=(yy44*ry(ip,ipp)-yyy4*ry(ipp,j))*yy4
3261 y4z=(yy44*rz(ip,ipp)-yyy4*rz(ipp,j))*yy4
3263 yy55=1.0D0/(dis(ipp,j)*dis(jm,j))
3264 yyy5a=pin4(i,jmm)/(dis(ipp,j)**2)
3265 yyy5b=pin4(i,jmm)/(dis(jm,j)**2)
3266 yy5=-pin4(i,jmm)/dshe
3267 y5x=(yy55*(rx(jm,j)+rx(ipp,j))-yyy5a*rx(ipp,j)
3268 $ -yyy5b*rx(jm,j))*yy5
3269 y5y=(yy55*(ry(jm,j)+ry(ipp,j))-yyy5a*ry(ipp,j)
3270 $ -yyy5b*ry(jm,j))*yy5
3271 y5z=(yy55*(rz(jm,j)+rz(ipp,j))-yyy5a*rz(ipp,j)
3272 $ -yyy5b*rz(jm,j))*yy5
3285 shefx(j,11)=shefx(j,11)-sx*vbetap(i,jmm)
3286 $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3287 shefy(j,11)=shefy(j,11)-sy*vbetap(i,jmm)
3288 $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3289 shefz(j,11)=shefz(j,11)-sz*vbetap(i,jmm)
3290 $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3292 ! shefx(j,11)=shefx(j,11)
3293 ! $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3294 ! shefy(j,11)=shefy(j,11)
3295 ! $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3296 ! shefz(j,11)=shefz(j,11)
3297 ! $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3299 yy6=-(dis(ip,j)-uldhb)/dldhb
3300 y6x=rx(ip,j)/dis(ip,j)
3301 y6y=ry(ip,j)/dis(ip,j)
3302 y6z=rz(ip,j)/dis(ip,j)
3307 yy88=1.0D0/(dis(ip,j)*dis(ip,ipp))
3308 yyy8=pina1(i,jmm)/(dis(ip,j)**2)
3309 yy8=-pina1(i,jmm)/dshe
3310 y8x=(yy88*rx(ip,ipp)-yyy8*rx(ip,j))*yy8
3311 y8y=(yy88*ry(ip,ipp)-yyy8*ry(ip,j))*yy8
3312 y8z=(yy88*rz(ip,ipp)-yyy8*rz(ip,j))*yy8
3314 yy99=1.0D0/(dis(ip,j)*dis(jm,j))
3315 yyy9a=pina2(i,jmm)/(dis(ip,j)**2)
3316 yyy9b=pina2(i,jmm)/(dis(jm,j)**2)
3317 yy9=-pina2(i,jmm)/dshe
3318 y9x=(yy99*(rx(jm,j)+rx(ip,j))-yyy9a*rx(ip,j)
3319 $ -yyy9b*rx(jm,j))*yy9
3320 y9y=(yy99*(ry(jm,j)+ry(ip,j))-yyy9a*ry(ip,j)
3321 $ -yyy9b*ry(jm,j))*yy9
3322 y9z=(yy99*(rz(jm,j)+rz(ip,j))-yyy9a*rz(ip,j)
3323 $ -yyy9b*rz(jm,j))*yy9
3325 yy1010=1.0D0/(dis(jm,ipp)*dis(jm,j))
3326 yyy10=pina4(i,jmm)/(dis(jm,j)**2)
3327 yy10=-pina4(i,jmm)/dshe
3328 y10x=(yy1010*rx(jm,ipp)-yyy10*rx(jm,j))*yy10
3329 y10y=(yy1010*ry(jm,ipp)-yyy10*ry(jm,j))*yy10
3330 y10z=(yy1010*rz(jm,ipp)-yyy10*rz(jm,j))*yy10
3332 sx=y66x+y8x+y9x+y10x
3333 sy=y66y+y8y+y9y+y10y
3334 sz=y66z+y8z+y9z+y10z
3343 shefx(j,11)=shefx(j,11)-sx*vbetam(i,jmm)
3344 $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3345 shefy(j,11)=shefy(j,11)-sy*vbetam(i,jmm)
3346 $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3347 shefz(j,11)=shefz(j,11)-sz*vbetam(i,jmm)
3348 $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3350 ! shefx(j,11)=shefx(j,11)
3351 ! $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3352 ! shefy(j,11)=shefy(j,11)
3353 ! $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3354 ! shefz(j,11)=shefz(j,11)
3355 ! $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3365 c-----------------------------------------------------------------------
3366 subroutine sheetforce12
3369 parameter(maxca=800)
3370 real*8 dfa_cutoff,dfa_cutoff_delta
3371 parameter(dfa_cutoff=15.5d0)
3372 parameter(dfa_cutoff_delta=0.5d0)
3373 cc**********************************************************************
3374 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3375 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3376 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3377 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3378 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3379 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3380 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3381 real*8 rx(maxca,maxca)
3382 real*8 ry(maxca,maxca),rz(maxca,maxca)
3383 real*8 bx(maxca),by(maxca),bz(maxca)
3384 real*8 dis(maxca,maxca)
3385 real*8 shefx(maxca,12),shefy(maxca,12)
3386 real*8 shefz(maxca,12)
3387 real*8 dp45,dm45,w_beta
3388 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3389 $ c00,s00,ulnex,dnex
3390 integer inb,nmax,iselect
3391 cc**********************************************************************
3392 common /phys1/ inb,nmax,iselect
3394 common /difvec/ rx,ry,rz
3395 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3396 $ c00,s00,ulnex,dnex
3397 common /sheconst/ dp45,dm45,w_beta
3398 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3399 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3400 common /shef/ shefx,shefy,shefz
3401 ci integer istrand(maxca,maxca)
3402 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3403 ci common /shetest/ istrand,istrand_p,istrand_m
3404 cc**********************************************************************
3406 integer j,jm,jmm,ip,i,ipp,jp
3407 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3408 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3409 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y,y66z
3410 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3411 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy10a,yyy10b,yy6,yyy8
3412 real*8 e_gcont,fprim_gcont
3413 !c*************************************************************************c
3419 if (dis(i,jm).lt.dfa_cutoff) then
3420 call gcont(dis(i,jm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3421 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3426 ci if(istrand(i,jm).eq.1
3427 ci & .and.(istrand_p(i,jm)+istrand_m(i,jm)).ge.1) then
3430 yy1=-(dis(ip,j)-ulhb)/dlhb
3431 y1x=rx(ip,j)/dis(ip,j)
3432 y1y=ry(ip,j)/dis(ip,j)
3433 y1z=rz(ip,j)/dis(ip,j)
3438 yy33=1.0D0/(dis(ip,j)*dis(ip,ipp))
3439 yyy3=pin1(i,jm)/(dis(ip,j)**2)
3440 yy3=-pin1(i,jm)/dshe
3441 y3x=(yy33*rx(ip,ipp)-yyy3*rx(ip,j))*yy3
3442 y3y=(yy33*ry(ip,ipp)-yyy3*ry(ip,j))*yy3
3443 y3z=(yy33*rz(ip,ipp)-yyy3*rz(ip,j))*yy3
3444 yy44=1.0D0/(dis(ip,j)*dis(j,jp))
3446 yyy4a=pin2(i,jm)/(dis(ip,j)**2)
3447 yyy4b=pin2(i,jm)/(dis(j,jp)**2)
3448 yy4=-pin2(i,jm)/dshe
3449 y4x=(yy44*(rx(j,jp)-rx(ip,j))-yyy4a*rx(ip,j)
3450 $ +yyy4b*rx(j,jp))*yy4
3451 y4y=(yy44*(ry(j,jp)-ry(ip,j))-yyy4a*ry(ip,j)
3452 $ +yyy4b*ry(j,jp))*yy4
3453 y4z=(yy44*(rz(j,jp)-rz(ip,j))-yyy4a*rz(ip,j)
3454 $ +yyy4b*rz(j,jp))*yy4
3456 yy55=1.0D0/(dis(ipp,jp)*dis(j,jp))
3457 yyy5=pin4(i,jm)/(dis(j,jp)**2)
3458 yy5=-pin4(i,jm)/dshe
3459 y5x=(-yy55*rx(ipp,jp)+yyy5*rx(j,jp))*yy5
3460 y5y=(-yy55*ry(ipp,jp)+yyy5*ry(j,jp))*yy5
3461 y5z=(-yy55*rz(ipp,jp)+yyy5*rz(j,jp))*yy5
3474 shefx(j,12)=shefx(j,12)-sx*vbetap(i,jm)
3475 $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3476 shefy(j,12)=shefy(j,12)-sy*vbetap(i,jm)
3477 $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3478 shefz(j,12)=shefz(j,12)-sz*vbetap(i,jm)
3479 $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3481 ! shefx(j,12)=shefx(j,12)
3482 ! $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3483 ! shefy(j,12)=shefy(j,12)
3484 ! $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3485 ! shefz(j,12)=shefz(j,12)
3486 ! $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3488 yy6=-(dis(ipp,j)-uldhb)/dldhb
3489 y6x=rx(ipp,j)/dis(ipp,j)
3490 y6y=ry(ipp,j)/dis(ipp,j)
3491 y6z=rz(ipp,j)/dis(ipp,j)
3496 yy88=1.0D0/(dis(ip,jp)*dis(j,jp))
3497 yyy8=pina2(i,jm)/(dis(j,jp)**2)
3498 yy8=-pina2(i,jm)/dshe
3499 y8x=(-yy88*rx(ip,jp)+yyy8*rx(j,jp))*yy8
3500 y8y=(-yy88*ry(ip,jp)+yyy8*ry(j,jp))*yy8
3501 y8z=(-yy88*rz(ip,jp)+yyy8*rz(j,jp))*yy8
3503 yy99=1.0D0/(dis(j,ipp)*dis(ip,ipp))
3504 yyy9=pina3(i,jm)/(dis(j,ipp)**2)
3505 yy9=-pina3(i,jm)/dshe
3506 y9x=(-yy99*rx(ip,ipp)+yyy9*rx(j,ipp))*yy9
3507 y9y=(-yy99*ry(ip,ipp)+yyy9*ry(j,ipp))*yy9
3508 y9z=(-yy99*rz(ip,ipp)+yyy9*rz(j,ipp))*yy9
3510 yy1010=1.0D0/(dis(j,ipp)*dis(j,jp))
3511 yyy10a=pina4(i,jm)/(dis(j,ipp)**2)
3512 yyy10b=pina4(i,jm)/(dis(j,jp)**2)
3513 yy10=-pina4(i,jm)/dshe
3514 y10x=(-yy1010*(rx(j,ipp)+rx(j,jp))+yyy10a*rx(j,ipp)
3515 $ +yyy10b*rx(j,jp))*yy10
3516 y10y=(-yy1010*(ry(j,ipp)+ry(j,jp))+yyy10a*ry(j,ipp)
3517 $ +yyy10b*ry(j,jp))*yy10
3518 y10z=(-yy1010*(rz(j,ipp)+rz(j,jp))+yyy10a*rz(j,ipp)
3519 $ +yyy10b*rz(j,jp))*yy10
3521 sx=y66x+y8x+y9x+y10x
3522 sy=y66y+y8y+y9y+y10y
3523 sz=y66z+y8z+y9z+y10z
3532 shefx(j,12)=shefx(j,12)-sx*vbetam(i,jm)
3533 $ -sx1*vbetam1(i,jm)-sx2*vbetam2(i,jm)
3534 shefy(j,12)=shefy(j,12)-sy*vbetam(i,jm)
3535 $ -sy1*vbetam1(i,jm)-sy2*vbetam2(i,jm)
3536 shefz(j,12)=shefz(j,12)-sz*vbetam(i,jm)
3537 $ -sz1*vbetam1(i,jm)-sz2*vbetam2(i,jm)
3548 C===============================================================================