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'
97 print *,'Error opening dist_dfa.dat file'
100 write(iout,'(a)') 'dist_dfa.dat is opened!'
102 read(iodfa, '(a)') buffer
103 C read number of restraints
104 read(iodfa, *) IDFADIS
105 read(iodfa, *) dis_inc
107 read(iodfa, '(i10,1x,i10,1x,i10)') ica1, ica2, nval
126 C READ ANGLE RESTRAINTS
128 open(iodfa, file='phi_dfa.dat',status='old',err=35)
130 35 write(iout,'(a)') 'Error opening phi_dfa.dat file'
131 print *, 'Error opening phi_dfa.dat file'
135 write(iout,'(a)') 'phi_dfa.dat is opened!'
138 read(iodfa, '(a)') buffer
139 C READ NUMBER OF RESTRAINTS
140 READ(iodfa, *) IDFAPHI
141 read(iodfa,*) phi_inc
143 read(iodfa,'(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
154 read(iodfa,*) tmp1,tmp2
168 open(iodfa, file='theta_dfa.dat',status='old',err=41)
170 41 write(iout,'(a)') 'Error opening theta_dfa.dat file'
171 print *,'Error opening theta_dfa.dat file'
174 write(iout,'(a)') 'theta_dfa.dat is opened!'
176 read(iodfa, '(a)') buffer
177 C READ NUMBER OF RESTRAINTS
178 READ(iodfa, *) IDFATHE
179 read(iodfa,*) the_inc
182 read(iodfa, '(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
193 read(iodfa,*) tmp1,tmp2
205 C END of READING ANGLE RESTRAINT!
207 C NUMBER OF NEIGHBOR CAs
208 open(iodfa,file='nei_dfa.dat',status='old',err=37)
210 37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
211 print *,'Error opening nei_dfa.dat file'
214 write(iout,'(a)') 'nei_dfa.dat is opened!'
216 read(iodfa, '(a)') buffer
217 C READ NUMBER OF RESTRAINTS
218 READ(iodfa, *) idfanei
219 read(iodfa,*) nei_inc
222 read(iodfa,'(2(i10,1x),i10)')ica1,ishell,nval
231 C write(*,*) 'READ NEI:',i,j,fnei(i,j)
241 C END OF NEIGHBORING CA
243 C READ BETA RESTRAINT
244 if (wdfa_beta.eq.0.0) return
245 open(iodfa, file='beta_dfa.dat',status='old',err=39)
247 39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
248 print *,'Error opening beta_dfa.dat file'
251 write(iout,'(a)') 'beta_dfa.dat is opened!'
253 read(iodfa,'(a)') buffer
255 read(iodfa,*) beta_inc
258 read(iodfa,*) ica1, iitmp
262 c write(*,*) 'BETA:',i,j,wtmp,wshet(i,j)
267 C END OF BETA RESTRAINT
272 subroutine edfad(edfadis)
274 implicit real*8 (a-h,o-z)
276 include 'COMMON.CHAIN'
277 include 'COMMON.DERIV'
280 double precision edfadis
281 integer i, iatm1, iatm2,idiff
282 double precision ckk, sckk,dist,texp
283 double precision jix,jiy,jiz,ep,fp,scc
290 iatm1=idislis(1,i)+ishiftca
291 iatm2=idislis(2,i)+ishiftca
292 idiff = abs(iatm1-iatm2)
294 JIX=c(1,iatm2)-c(1,iatm1)
295 JIY=c(2,iatm2)-c(2,iatm1)
296 JIZ=c(3,iatm2)-c(3,iatm1)
297 DIST=SQRT(JIX*JIX+JIY*JIY+JIZ*JIZ)
310 if (dtmp.ge.15.0d0) then
313 c texp = dfaexp( idint(dtmp*1000)+1 )/sckk
314 texp = exp(-dtmp)/sckk
317 ep=ep+sccdist(i,j)*texp
318 fp=fp+sccdist(i,j)*texp*dd*2.0d0/ckk
320 C write(*,'(2i8,6f12.5)') i, j, dist,
321 C & fdist(i,j), ep, fp, sccdist(i,j), scc
329 c IF(ABS(EP).lt.1.0d-20)THEN
332 c IF (ABS(FP).lt.1.0d-20) THEN
336 edfadis=edfadis+ep*dis_inc*wwdist
338 gdfad(1,iatm1) = gdfad(1,iatm1)-jix/dist*fp*dis_inc*wwdist
339 gdfad(2,iatm1) = gdfad(2,iatm1)-jiy/dist*fp*dis_inc*wwdist
340 gdfad(3,iatm1) = gdfad(3,iatm1)-jiz/dist*fp*dis_inc*wwdist
342 gdfad(1,iatm2) = gdfad(1,iatm2)+jix/dist*fp*dis_inc*wwdist
343 gdfad(2,iatm2) = gdfad(2,iatm2)+jiy/dist*fp*dis_inc*wwdist
344 gdfad(3,iatm2) = gdfad(3,iatm2)+jiz/dist*fp*dis_inc*wwdist
351 subroutine edfat(edfator)
353 implicit real*8 (a-h,o-z)
355 include 'COMMON.CHAIN'
356 include 'COMMON.DERIV'
361 double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5)
362 double precision cwidth, cwidth2
363 PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0)
375 iatom(iii)=iphilis(iii,i)+ishiftca
378 C ANGLE VECTOR CALCULTION
379 RIX=C(1,IATOM(2))-C(1,IATOM(1))
380 RIY=C(2,IATOM(2))-C(2,IATOM(1))
381 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
383 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
384 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
385 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
387 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
388 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
389 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
391 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
392 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
393 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
395 GIX=RIY*RIPZ-RIZ*RIPY
396 GIY=RIZ*RIPX-RIX*RIPZ
397 GIZ=RIX*RIPY-RIY*RIPX
399 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
400 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
401 GIPZ=RIPX*RIPPY-RIPY*RIPPX
403 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
404 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
405 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
407 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
408 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
409 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
411 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
412 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
413 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
415 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
416 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
417 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
418 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
420 C END OF ANGLE VECTOR CALCULTION
422 TDOT=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
423 APHI(1)=TDOT/(DGI*DRIPP)
424 TDOT=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
425 APHI(2)=TDOT/(DGIP*DRIP3)
433 DDPS1=APHI(1)-FPHI1(i,j)
434 DDPS2=APHI(2)-FPHI2(i,j)
436 DTMP = (DDPS1**2+DDPS2**2)/CWIDTH2
438 if (dtmp.ge.15.0d0) then
441 c ps_tmp = dfaexp(idint(dtmp*1000)+1)
445 ephi=ephi+sccphi(i,j)*ps_tmp
447 tfphi1=tfphi1+sccphi(i,j)*ddps1/cwidth*ps_tmp
448 tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp
451 C write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
452 C & aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
455 ephi=-ephi/scc*phi_inc*wwangle
456 tfphi1=tfphi1/scc*phi_inc*wwangle
457 tfphi2=tfphi2/scc*phi_inc*wwangle
459 IF (ABS(EPHI).LT.1d-20) THEN
462 IF (ABS(TFPHI1).LT.1d-20) THEN
465 IF (ABS(TFPHI2).LT.1d-20) THEN
469 C FORCE DIRECTION CALCULATION
474 DM1=1.0d0/(DGI*DRIPP)
476 GIRPP=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
477 DM2=GIRPP/(DGI**3*DRIPP)
478 DM3=GIRPP/(DGI*DRIPP**3)
480 DM4=1.0d0/(DGIP*DRIP3)
482 GIRP3=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
483 DM5=GIRP3/(DGIP**3*DRIP3)
484 DM6=GIRP3/(DGIP*DRIP3**3)
486 TDX(1)=(RIPZ*RIPPY-RIPY*RIPPZ)*DM1
487 & +( GIZ* RIPY- GIY* RIPZ)*DM2
488 TDY(1)=(RIPX*RIPPZ-RIPZ*RIPPX)*DM1
489 & +( GIX* RIPZ- GIZ* RIPX)*DM2
490 TDZ(1)=(RIPY*RIPPX-RIPX*RIPPY)*DM1
491 & +( GIY* RIPX- GIX* RIPY)*DM2
495 C SECOND ATOM BY PHI1
496 TDX(2)=(CIPY*RIPPZ-CIPZ*RIPPY)*DM1
497 & -(CIPY*GIZ-CIPZ*GIY)*DM2
498 TDY(2)=(CIPZ*RIPPX-CIPX*RIPPZ)*DM1
499 & -(CIPZ*GIX-CIPX*GIZ)*DM2
500 TDZ(2)=(CIPX*RIPPY-CIPY*RIPPX)*DM1
501 & -(CIPX*GIY-CIPY*GIX)*DM2
505 C SECOND ATOM BY PHI2
507 & ((RIPPZ*RIP3Y-RIPPY*RIP3Z)*DM4
508 & +( GIPZ*RIPPY- GIPY*RIPPZ)*DM5)*TFPHI2
510 & ((RIPPX*RIP3Z-RIPPZ*RIP3X)*DM4
511 & +( GIPX*RIPPZ- GIPZ*RIPPX)*DM5)*TFPHI2
513 & ((RIPPY*RIP3X-RIPPX*RIP3Y)*DM4
514 & +( GIPY*RIPPX- GIPX*RIPPY)*DM5)*TFPHI2
516 TDX(3)=(-GIX+RIPPY*RIZ-RIPPZ*RIY)*DM1
517 & -(GIY*RIZ-RIY*GIZ)*DM2+RIPPX*DM3
518 TDY(3)=(-GIY+RIPPZ*RIX-RIPPX*RIZ)*DM1
519 & -(GIZ*RIX-RIZ*GIX)*DM2+RIPPY*DM3
520 TDZ(3)=(-GIZ+RIPPX*RIY-RIPPY*RIX)*DM1
521 & -(GIX*RIY-RIX*GIY)*DM2+RIPPZ*DM3
527 & ((CIPPY*RIP3Z-CIPPZ*RIP3Y)*DM4
528 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5)*TFPHI2
530 & ((CIPPZ*RIP3X-CIPPX*RIP3Z)*DM4
531 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5)*TFPHI2
533 & ((CIPPX*RIP3Y-CIPPY*RIP3X)*DM4
534 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5)*TFPHI2
535 C FOURTH ATOM BY PHI1
536 TDX(4)=(GIX*DM1-RIPPX*DM3)*TFPHI1
537 TDY(4)=(GIY*DM1-RIPPY*DM3)*TFPHI1
538 TDZ(4)=(GIZ*DM1-RIPPZ*DM3)*TFPHI1
539 C FOURTH ATOM BY PHI2
541 & ((-GIPX+RIP3Y*RIPZ-RIP3Z*RIPY)*DM4
542 & -( GIPY*RIPZ-RIPY*GIPZ)*DM5
543 & + RIP3X*DM6)*TFPHI2
545 & ((-GIPY+RIP3Z*RIPX-RIP3X*RIPZ)*DM4
546 & -( GIPZ*RIPX-RIPZ*GIPX)*DM5
547 & + RIP3Y*DM6)*TFPHI2
549 & ((-GIPZ+RIP3X*RIPY-RIP3Y*RIPX)*DM4
550 & -( GIPX*RIPY-RIPX*GIPY)*DM5
551 & + RIP3Z*DM6)*TFPHI2
553 TDX(5)=(GIPX*DM4-RIP3X*DM6)*TFPHI2
554 TDY(5)=(GIPY*DM4-RIP3Y*DM6)*TFPHI2
555 TDZ(5)=(GIPZ*DM4-RIP3Z*DM6)*TFPHI2
556 C END OF FORCE DIRECTION
559 gdfat(1,IATOM(II))=gdfat(1,IATOM(II))+TDX(II)
560 gdfat(2,IATOM(II))=gdfat(2,IATOM(II))+TDY(II)
561 gdfat(3,IATOM(II))=gdfat(3,IATOM(II))+TDZ(II)
564 enephi = enephi + ephi
565 c end of single assignment statement
567 C END OF PHI RESTRAINT
569 C START OF THETA ANGLE
574 iatom(iii)=ithelis(iii,i)+ishiftca
578 C ANGLE VECTOR CALCULTION
579 RIX=C(1,IATOM(2))-C(1,IATOM(1))
580 RIY=C(2,IATOM(2))-C(2,IATOM(1))
581 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
583 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
584 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
585 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
587 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
588 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
589 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
591 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
592 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
593 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
595 GIX=RIY*RIPZ-RIZ*RIPY
596 GIY=RIZ*RIPX-RIX*RIPZ
597 GIZ=RIX*RIPY-RIY*RIPX
599 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
600 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
601 GIPZ=RIPX*RIPPY-RIPY*RIPPX
603 GIPPX=RIPPY*RIP3Z-RIPPZ*RIP3Y
604 GIPPY=RIPPZ*RIP3X-RIPPX*RIP3Z
605 GIPPZ=RIPPX*RIP3Y-RIPPY*RIP3X
607 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
608 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
609 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
611 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
612 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
613 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
615 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
616 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
617 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
619 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
620 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
621 DGIPP=SQRT(GIPPX*GIPPX+GIPPY*GIPPY+GIPPZ*GIPPZ)
622 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
623 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
624 C END OF ANGLE VECTOR CALCULTION
626 TDOT=GIX*GIPX+GIY*GIPY+GIZ*GIPZ
627 ATHE(1)=TDOT/(DGI*DGIP)
628 TDOT=GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ
629 ATHE(2)=TDOT/(DGIP*DGIPP)
638 ddth1=athe(1)-fthe1(i,j) !cos(the1)-cos(the1_ref)
639 ddth2=athe(2)-fthe2(i,j) !cos(the2)-cos(the2_ref)
640 dtmp= (ddth1**2+ddth2**2)/cwidth2
641 if ( dtmp .ge. 15.0d0) then
644 c th_tmp = dfaexp ( idint(dtmp*1000)+1 )
648 ethe=ethe+sccthe(i,j)*th_tmp
650 tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1)
651 tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2)
653 C write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
654 C & athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
657 ethe=-ethe/scc*the_inc*wwangle
658 tfthe1=tfthe1/scc*the_inc*wwangle
659 tfthe2=tfthe2/scc*the_inc*wwangle
661 IF (ABS(ETHE).LT.TENM20) THEN
664 IF (ABS(TFTHE1).LT.TENM20) THEN
667 IF (ABS(TFTHE2).LT.TENM20) THEN
676 DM2=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI**3*DGIP)
677 DM3=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI*DGIP**3)
679 DM4=1.0d0/(DGIP*DGIPP)
680 DM5=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP**3*DGIPP)
681 DM6=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP*DGIPP**3)
683 C FIRST ATOM BY THETA1
684 TDX(1)=((RIPZ*GIPY-RIPY*GIPZ)*DM1
685 & -(GIY*RIPZ-GIZ*RIPY)*DM2)*TFTHE1
686 TDY(1)=((-RIPZ*GIPX+RIPX*GIPZ)*DM1
687 & -(-GIX*RIPZ+GIZ*RIPX)*DM2)*TFTHE1
688 TDZ(1)=((RIPY*GIPX-RIPX*GIPY)*DM1
689 & -(GIX*RIPY-GIY*RIPX)*DM2)*TFTHE1
690 C SECOND ATOM BY THETA1
691 TDX(2)=((CIPY*GIPZ-CIPZ*GIPY-RIPPY*GIZ+RIPPZ*GIY)*DM1
692 & -(CIPY*GIZ-CIPZ*GIY)*DM2
693 & +(RIPPY*GIPZ-RIPPZ*GIPY)*DM3)*TFTHE1
694 TDY(2)=((CIPZ*GIPX-CIPX*GIPZ-RIPPZ*GIX+RIPPX*GIZ)*DM1
695 & -(CIPZ*GIX-CIPX*GIZ)*DM2
696 & +(RIPPZ*GIPX-RIPPX*GIPZ)*DM3)*TFTHE1
697 TDZ(2)=((CIPX*GIPY-CIPY*GIPX-RIPPX*GIY+RIPPY*GIX)*DM1
698 & -(CIPX*GIY-CIPY*GIX)*DM2
699 & +(RIPPX*GIPY-RIPPY*GIPX)*DM3)*TFTHE1
700 C SECOND ATOM BY THETA2
702 & ((RIPPZ*GIPPY-RIPPY*GIPPZ)*DM4
703 & -(GIPY*RIPPZ-GIPZ*RIPPY)*DM5)*TFTHE2
705 & ((-RIPPZ*GIPPX+RIPPX*GIPPZ)*DM4
706 & -(-GIPX*RIPPZ+GIPZ*RIPPX)*DM5)*TFTHE2
708 & ((RIPPY*GIPPX-RIPPX*GIPPY)*DM4
709 & -(GIPX*RIPPY-GIPY*RIPPX)*DM5)*TFTHE2
710 C THIRD ATOM BY THETA1
711 TDX(3)=((GIPY*RIZ-GIPZ*RIY-GIY*CIPPZ+GIZ*CIPPY)*DM1
712 & -(GIY*RIZ-GIZ*RIY)*DM2
713 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM3) *TFTHE1
714 TDY(3)=((GIPZ*RIX-GIPX*RIZ-GIZ*CIPPX+GIX*CIPPZ)*DM1
715 & -(GIZ*RIX-GIX*RIZ)*DM2
716 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM3) *TFTHE1
717 TDZ(3)=((GIPX*RIY-GIPY*RIX-GIX*CIPPY+GIY*CIPPX)*DM1
718 & -(GIX*RIY-GIY*RIX)*DM2
719 & -(CIPPX*GIPY-CIPPY*GIPX)*DM3) *TFTHE1
720 C THIRD ATOM BY THETA2
722 & ((CIPPY*GIPPZ-CIPPZ*GIPPY-RIP3Y*GIPZ+RIP3Z*GIPY)*DM4
723 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5
724 & +(RIP3Y*GIPpZ-RIP3Z*GIPpY)*DM6) *TFTHE2
726 & ((CIPPZ*GIPPX-CIPPX*GIPPZ-RIP3Z*GIPX+RIP3X*GIPZ)*DM4
727 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5
728 & +(RIP3Z*GIPpX-RIP3X*GIPpZ)*DM6) *TFTHE2
730 & ((CIPPX*GIPPY-CIPPY*GIPPX-RIP3X*GIPY+RIP3Y*GIPX)*DM4
731 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5
732 & +(RIP3X*GIPpY-RIP3Y*GIPpX)*DM6) *TFTHE2
733 C FOURTH ATOM BY THETA1
734 TDX(4)=-((GIZ*RIPY-GIY*RIPZ)*DM1
735 & -(GIPZ*RIPY-GIPY*RIPZ)*DM3) *TFTHE1
736 TDY(4)=-((GIX*RIPZ-GIZ*RIPX)*DM1
737 & -(GIPX*RIPZ-GIPZ*RIPX)*DM3) *TFTHE1
738 TDZ(4)=-((GIY*RIPX-GIX*RIPY)*DM1
739 & -(GIPY*RIPX-GIPX*RIPY)*DM3) *TFTHE1
740 C FOURTH ATOM BY THETA2
742 & ((GIPPY*RIPZ-GIPPZ*RIPY-GIPY*CIP3Z+GIPZ*CIP3Y)*DM4
743 & -(GIPY*RIPZ-GIPZ*RIPY)*DM5
744 & -(CIP3Y*GIPPZ-CIP3Z*GIPPY)*DM6)*TFTHE2
746 & ((GIPPZ*RIPX-GIPPX*RIPZ-GIPZ*CIP3X+GIPX*CIP3Z)*DM4
747 & -(GIPZ*RIPX-GIPX*RIPZ)*DM5
748 & -(CIP3Z*GIPPX-CIP3X*GIPPZ)*DM6)*TFTHE2
750 & ((GIPPX*RIPY-GIPPY*RIPX-GIPX*CIP3Y+GIPY*CIP3X)*DM4
751 & -(GIPX*RIPY-GIPY*RIPX)*DM5
752 & -(CIP3X*GIPPY-CIP3Y*GIPPX)*DM6)*TFTHE2
753 C FIFTH ATOM BY THETA2
754 TDX(5)=-((GIPZ*RIPPY-GIPY*RIPPZ)*DM4
755 & -(GIPPZ*RIPPY-GIPPY*RIPPZ)*DM6)*TFTHE2
756 TDY(5)=-((GIPX*RIPPZ-GIPZ*RIPPX)*DM4
757 & -(GIPPX*RIPPZ-GIPPZ*RIPPX)*DM6)*TFTHE2
758 TDZ(5)=-((GIPY*RIPPX-GIPX*RIPPY)*DM4
759 & -(GIPPY*RIPPX-GIPPX*RIPPY)*DM6)*TFTHE2
760 C !! END OF FORCE DIRECTION!!!!
762 gdfat(1,iatom(II))=gdfat(1,iatom(II))+TDX(II)
763 gdfat(2,iatom(II))=gdfat(2,iatom(II))+TDY(II)
764 gdfat(3,iatom(II))=gdfat(3,iatom(II))+TDZ(II)
767 enethe = enethe + ethe
770 edfator = enephi + enethe
775 subroutine edfan(edfanei)
776 C DFA neighboring CA restraint
777 implicit real*8 (a-h,o-z)
779 include 'COMMON.CHAIN'
780 include 'COMMON.DERIV'
784 integer kshnum, n1atom
786 double precision enenei,tmp_n
787 double precision pai,hpai
788 double precision jix,jiy,jiz,ndiff,snorm_nei
789 double precision t2dx(maxres),t2dy(maxres),t2dz(maxres)
790 double precision dr,dr2,half,ntmp,dtmp
792 parameter(dr=0.25d0,dr2=0.50d0,half=0.50d0)
793 parameter(pai=3.14159265358979323846D0)
794 parameter(hpai=1.5707963267948966D0)
795 parameter(snorm_nei=0.886226925452758D0)
801 c print*, 's1:', s1(:)
802 c print*, 's2:', s2(:)
807 n1atom=ineilis(i)+ishiftca
808 C write(*,*) 'kshnum,n1atom:', kshnum, n1atom
821 do j = ishiftca+1, ilastca
823 if (n1atom.eq.j) cycle
825 jix=c(1,j)-c(1,n1atom)
826 jiy=c(2,j)-c(2,n1atom)
827 jiz=c(3,j)-c(3,n1atom)
828 dist=sqrt(jix*jix+jiy*jiy+jiz*jiz)
830 c write(*,*) n1atom, j, dist
833 if (dist.lt.s1(kshnum).and.
834 & dist.gt.s2(kshnum-1)) then
838 c write(*,*) 'case1:',tmp_n
847 elseif(dist.ge.s1(kshnum).and.
848 & dist.le.s2(kshnum)) then
850 dnei=(dist-s1(kshnum))/dr2*pai
851 tmp_n=tmp_n + half*(1+cos(dnei))
852 c write(*,*) 'case2:',tmp_n
853 ftmp=-pai*sin(dnei)/dr2/dist/2.0d0
863 elseif(dist.ge.s1(kshnum-1).and.
864 & dist.le.s2(kshnum-1)) then
865 dnei=(dist-s1(kshnum-1))/dr2*pai
866 tmp_n=tmp_n + 1.0d0 - half*(1+cos(dnei))
867 c write(*,*) 'case3:',tmp_n
868 ftmp = hpai*sin(dnei)/dr2/dist
880 elseif(kshnum.eq.1) then
882 if(dist.lt.s1(kshnum))then
885 c write(*,*) 'case4:',tmp_n
893 elseif(dist.ge.s1(kshnum).and.
894 & dist.le.s2(kshnum))then
896 dnei=(dist-s1(kshnum))/dr2*pai
897 tmp_n=tmp_n + half*(1+cos(dnei))
898 c write(*,*) 'case5:',tmp_n
899 ftmp = -hpai*sin(dnei)/dr2/dist
920 ndiff = tmp_n-fnei(i,imin)
923 if (dtmp.ge.15.0d0) then
926 c ntmp = dfaexp( idint(dtmp*1000) + 1 )
930 enei=enei+sccnei(i,imin)*ntmp
932 & sccnei(i,imin)*ntmp*ndiff*2.0d0
933 scc=scc+sccnei(i,imin)
935 c write(*,'(a,1x,2i8,f12.7,i8,3f12.7)')'NEI:',i,imin,tmp_n,
936 c & fnei(i,imin),sccnei(i,imin),enei,scc
939 enei=-enei/scc*snorm_nei*nei_inc*wwnei
940 tmp_fnei=tmp_fnei/scc*snorm_nei*nei_inc*wwnei
942 c if (abs(enei).lt.1.0d-20)then
945 c if (abs(tmp_fnei).lt.1.0d-20) then
954 do j=ishiftca+1,ilastca
955 t2dx(j)=t2dx(j)*tmp_fnei
956 t2dy(j)=t2dy(j)*tmp_fnei
957 t2dz(j)=t2dz(j)*tmp_fnei
960 gdfan(1,n1atom)=gdfan(1,n1atom)+t1dx
961 gdfan(2,n1atom)=gdfan(2,n1atom)+t1dy
962 gdfan(3,n1atom)=gdfan(3,n1atom)+t1dz
964 do j=ishiftca+1,ilastca
965 gdfan(1,j)=gdfan(1,j)+t2dx(j)
966 gdfan(2,j)=gdfan(2,j)+t2dy(j)
967 gdfan(3,j)=gdfan(3,j)+t2dz(j)
980 subroutine edfab(edfabeta)
982 implicit real*8 (a-h,o-z)
985 include 'COMMON.CHAIN'
986 include 'COMMON.DERIV'
990 parameter(PAI=3.14159265358979323846D0)
991 parameter (maxca=800)
993 real*8 bx(maxres),by(maxres),bz(maxres)
994 real*8 vbet(maxres,maxres)
995 real*8 shetfx(maxres),shetfy(maxres),shetfz(maxres)
996 real*8 shefx(maxres,12),shefy(maxres,12),shefz(maxres,12)
997 real*8 vbeta,vbetp,vbetm
998 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
1000 real*8 dp45,dm45,w_beta
1002 real*8 cph(maxca),cth(maxca)
1003 real*8 atx(maxca),aty(maxca),atz(maxca)
1004 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
1005 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1006 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1008 real*8 astx(maxca),asty(maxca),astz(maxca)
1009 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1010 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1011 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1013 real*8 atxnum(maxca),atynum(maxca),atznum(maxca),
1014 & astxnum(maxca),astynum(maxca),astznum(maxca),
1015 & atmxnum(maxca),atmynum(maxca),atmznum(maxca),
1016 & astmxnum(maxca),astmynum(maxca),astmznum(maxca),
1017 & atmmxnum(maxca),atmmynum(maxca),atmmznum(maxca),
1018 & astmmxnum(maxca),astmmynum(maxca),astmmznum(maxca),
1019 & atm3xnum(maxca),atm3ynum(maxca),atm3znum(maxca),
1020 & astm3xnum(maxca),astm3ynum(maxca),astm3znum(maxca),
1021 & cth_orig(maxca),sth_orig(maxca)
1023 common /sheca/ bx,by,bz
1024 common /shee/ vbeta,vbet,vbetp,vbetm
1025 common /shetf/ shetfx,shetfy,shetfz
1026 common /shef/ shefx, shefy, shefz
1027 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
1028 & c00,s00,ulnex,dnex
1029 common /sheconst/ dp45,dm45,w_beta
1031 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1032 $ atmmz,atm3x,atm3y,atm3z
1033 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1034 $ astmmz,astm3x,astm3y,astm3z
1036 common /coscos/ cph,cth
1039 C End of sheet variables
1042 double precision enebet
1045 c bx=0.0d0;by=0.0d0;bz=0.0d0
1046 c shetfx=0.0d0;shetfy=0.0d0;shetfz=0.0d0
1050 do i=ishiftca+1,ilastca
1051 bx(i-ishiftca)=c(1,i)
1052 by(i-ishiftca)=c(2,i)
1053 bz(i-ishiftca)=c(3,i)
1056 c do i=1,ilastca-ishiftca
1057 c read(99,*) bx(i),by(i),bz(i)
1065 ULNEX=COS(60.0D0/180.0D0*PAI)
1072 C00=COS((1.0D0+10.0D0/180.0D0)*PAI)
1073 S00=SIN((1.0D0+10.0D0/180.0D0)*PAI)
1079 C END OF INITIALIZATION
1081 nca=ilastca-ishiftca
1083 call angvectors(nca)
1084 call sheetforce(nca,wshet)
1086 c end of sheet energy and force
1089 shetfx(j)=shetfx(j)*beta_inc
1090 shetfy(j)=shetfy(j)*beta_inc
1091 shetfz(j)=shetfz(j)*beta_inc
1092 c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
1095 vbeta=vbeta*beta_inc
1100 gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
1101 gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
1102 gdfab(3,j+ishiftca)=gdfab(3,j+ishiftca)-shetfz(j)
1107 write(*,'(5x,i5,10x,3f10.5)') j,bx(j),by(j),bz(j)
1121 call angvectors(nca)
1123 call angvectors(nca)
1124 atxnum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1125 astxnum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1127 atmxnum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1128 astmxnum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1131 atmmxnum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1132 astmmxnum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1135 atm3xnum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1136 astm3xnum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1140 call angvectors(nca)
1142 call angvectors(nca)
1144 atynum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1145 astynum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1147 atmynum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1148 astmynum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1151 atmmynum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1152 astmmynum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1155 atm3ynum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1156 astm3ynum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1160 call angvectors(nca)
1162 call angvectors(nca)
1165 atznum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1166 astznum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1168 atmznum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1169 astmznum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1172 atmmznum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1173 astmmznum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1176 atm3znum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1177 astm3znum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1183 write (*,'(2i5,a2,6f10.5)')
1184 & i,1,"x",atxnum(i),atx(i),atxnum(i)/atx(i),
1185 & astxnum(i),astx(i),astxnum(i)/astx(i),
1186 & i,1,"y",atynum(i),aty(i),atynum(i)/aty(i),
1187 & astynum(i),asty(i),astynum(i)/asty(i),
1188 & i,1,"z",atznum(i),atz(i),atznum(i)/atz(i),
1189 & astznum(i),astz(i),astznum(i)/astz(i),
1190 & i,2,"x",atmxnum(i),atmx(i),atmxnum(i)/atmx(i),
1191 & astmxnum(i),astmx(i),astmxnum(i)/astmx(i),
1192 & i,2,"y",atmynum(i),atmy(i),atmynum(i)/atmy(i),
1193 & astmynum(i),astmy(i),astmynum(i)/astmy(i),
1194 & i,2,"z",atmznum(i),atmz(i),atmznum(i)/atmz(i),
1195 & astmznum(i),astmz(i),astmznum(i)/astmz(i),
1196 & i,3,"x",atmmxnum(i),atmmx(i),atmmxnum(i)/atmmx(i),
1197 & astmmxnum(i),astmmx(i),astmmxnum(i)/astmmx(i),
1198 & i,3,"y",atmmynum(i),atmmy(i),atmmynum(i)/atmmy(i),
1199 & astmmynum(i),astmmy(i),astmmynum(i)/astmmy(i),
1200 & i,3,"z",atmmznum(i),atmmz(i),atmmznum(i)/atmmz(i),
1201 & astmmznum(i),astmmz(i),astmmznum(i)/astmmz(i),
1202 & i,4,"x",atm3xnum(i),atm3x(i),atm3xnum(i)/atm3x(i),
1203 & astm3xnum(i),astm3x(i),astm3xnum(i)/astm3x(i),
1204 & i,4,"y",atm3ynum(i),atm3y(i),atm3ynum(i)/atm3y(i),
1205 & astm3ynum(i),astm3y(i),astm3ynum(i)/astm3y(i),
1206 & i,4,"z",atm3znum(i),atm3z(i),atm3znum(i)/atm3z(i),
1207 & astm3znum(i),astm3z(i),astm3znum(i)/astm3z(i),
1208 & i,0," ",cth_orig(i),sth_orig(i)
1218 call angvectors(nca)
1219 call sheetforce(nca,wshet)
1220 vbeta1=vbeta*beta_inc
1222 call angvectors(nca)
1223 call sheetforce(nca,wshet)
1224 vbeta2=vbeta*beta_inc
1225 gdfab(1,j)=(vbeta2-vbeta1)/dinc/2
1229 call angvectors(nca)
1230 call sheetforce(nca,wshet)
1231 vbeta1=vbeta*beta_inc
1233 call angvectors(nca)
1234 call sheetforce(nca,wshet)
1235 vbeta2=vbeta*beta_inc
1236 gdfab(2,j)=(vbeta2-vbeta1)/dinc/2
1240 call angvectors(nca)
1241 call sheetforce(nca,wshet)
1242 vbeta1=vbeta*beta_inc
1244 call angvectors(nca)
1245 call sheetforce(nca,wshet)
1246 vbeta2=vbeta*beta_inc
1247 gdfab(3,j)=(vbeta2-vbeta1)/dinc/2
1254 call angvectors(nca)
1255 call sheetforce(nca,wshet)
1257 shetfx(j)=shetfx(j)*beta_inc
1258 shetfy(j)=shetfy(j)*beta_inc
1259 shetfz(j)=shetfz(j)*beta_inc
1263 write(*,*) 'xyz analytical and numerical gradient'
1265 write(*,'(5x,i5,10x,6f10.5)') j,-shetfx(j),-shetfy(j),-shetfz(j)
1266 & ,(-gdfab(i,j),i=1,3)
1270 write(*,'(5x,i5,10x,3f10.2)') j,shetfx(j)/gdfab(1,j),
1271 & shetfy(j)/gdfab(2,j),
1272 & shetfz(j)/gdfab(3,j)
1280 C-------------------------------------------------------------------------------
1281 subroutine angvectors(nca)
1282 c implicit real*4(a-h,o-z)
1286 parameter(maxca=800)
1288 parameter(PAI=3.14159265358979323846D0,zero=0.0d0)
1290 real*8 bx(maxca),by(maxca),bz(maxca)
1291 real*8 dis(maxca,maxca)
1292 real*8 apx(maxca),apy(maxca),apz(maxca)
1293 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
1294 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
1295 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
1296 real*8 atx(maxca),aty(maxca),atz(maxca)
1297 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
1298 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1299 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1300 real*8 astx(maxca),asty(maxca),astz(maxca)
1301 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1302 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1303 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1305 real*8 cph(maxca),cth(maxca)
1308 integer i, ip, ipp, ip3, j
1309 real*8 rx(maxca, maxca), ry(maxca, maxca), rz(maxca, maxca)
1310 real*8 rix, riy, riz, ripx, ripy, ripz, rippx, rippy, rippz
1311 real*8 gix, giy, giz, gipx, gipy, gipz, gippx, gippy, gippz
1312 real*8 cix, ciy, ciz, cipx, cipy, cipz
1313 real*8 gpcrp_x, gpcrp_y, gpcrp_z, d_gpcrp, gpcrp__g
1314 real*8 d10, d11, d12, d13, d20, d21, d22, d23, d24
1315 real*8 d30, d31, d32, d33, d34, d35, d40, d41, d42, d43
1316 real*8 d_gcr, d_gcr3, d_gmcrim,d_gmcrim3,dgmmcrimm,d_gmmcrimm3
1317 real*8 dg, dg3, dg30, dgm, dgm3, dgmm, dgmm3, dgp, dri
1318 real*8 dri3, drim, drim3, drimm, drip, dripp, g3gmm, g3rim
1319 real*8 g3x, g3y, g3z, d_gmmcrimm, g3rim_,gcr__gm
1320 real*8 gcr_x,gcr_y,gcr_z,ggm,ggp,gmcrim__gmm
1321 real*8 gmcrim_x,gmcrim_y,gmcrim_z,gmmcrimm__gmmm
1322 real*8 gmmcrimm_x,gmmcrimm_y,gmmcrimm_z,gmmgm,gmmr
1323 real*8 gmmx,gmmy,gmmz,gmrp,gmx,gmy,gmz,gpx,gpy,gpz
1324 real*8 grpp,gx,gy,gz
1325 real*8 rim3x,rim3y,rim3z,rimmx,rimmy,rimmz,rimx,rimy,rimz
1326 real*8 sd10,sd11,sd20,sd21,sd22,sd30,sd31,sd32,sd40,sd41
1327 integer inb,nmax,iselect
1329 common /sheca/ bx,by,bz
1330 common /difvec/ rx, ry, rz
1331 common /ulang/ ulcos
1332 common /phys1/ inb,nmax,iselect
1335 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
1336 & apmmz,apm3x,apm3y,apm3z
1337 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1338 & atmmz,atm3x,atm3y,atm3z
1339 common /coscos/ cph,cth
1340 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1341 & astmmz,astm3x,astm3y,astm3z
1343 C-------------------------------------------------------------------------------
1344 c write(*,*) 'inside angvectors'
1349 cph=zero; cth=zero; sth=zero
1350 apx=zero;apy=zero;apz=zero;apmx=zero;apmy=zero;apmz=zero
1351 apmmx=zero;apmmy=zero;apmmz=zero;apm3x=zero;apm3y=zero;apm3z=zero
1352 atx=zero;aty=zero;atz=zero;atmx=zero;atmy=zero;atmz=zero
1353 atmmx=zero;atmmy=zero;atmmz=zero;atm3x=zero;atm3y=zero;atm3z=zero
1354 astx=zero;asty=zero;astz=zero;astmx=zero;astmy=zero;astmz=zero
1355 astmmx=zero;astmmy=zero;astmmz=zero;astm3x=zero;astm3y=zero
1358 C r[x,y,z] calc and distance calculation
1359 rx=zero;ry=zero;rz=zero
1366 dis(i,j)=sqrt(rx(i,j)**2+ry(i,j)**2+rz(i,j)**2)
1367 c write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
1368 c write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
1369 c write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
1370 c write(*,*) 'dis(i,j):',i,j,dis(i,j)
1373 c end of r[x,y,z] calc
1379 if(dis(i,ip).ge.1.0e-8.and.dis(ip,ipp).ge.1.0e-8) then
1380 ulcos(i)=rx(i,ip)*rx(ip,ipp)+ry(i,ip)*ry(ip,ipp)
1381 $ +rz(i,ip)*rz(ip,ipp)
1382 ulcos(i)=ulcos(i)/(dis(i,ip)*dis(ip,ipp))
1385 c end of virtual bond angle
1386 c write(*,*) 'inside angvectors1'
1398 rippx=bx(ip3)-bx(ipp)
1399 rippy=by(ip3)-by(ipp)
1400 rippz=bz(ip3)-bz(ipp)
1402 gx=riy*ripz-riz*ripy
1403 gy=riz*ripx-rix*ripz
1404 gz=rix*ripy-riy*ripx
1405 gpx=ripy*rippz-ripz*rippy
1406 gpy=ripz*rippx-ripx*rippz
1407 gpz=ripx*rippy-ripy*rippx
1408 gpcrp_x=gpy*ripz-gpz*ripy
1409 gpcrp_y=gpz*ripx-gpx*ripz
1410 gpcrp_z=gpx*ripy-gpy*ripx
1411 d_gpcrp=sqrt(gpcrp_x**2+gpcrp_y**2+gpcrp_z**2)
1412 gpcrp__g=gx*gpy*ripz+gpx*ripy*gz+ripx*gpz*gy
1413 & -gz*gpy*ripx-gpz*ripy*gx-ripz*gpx*gy
1419 gmx=rimy*riz-rimz*riy
1420 gmy=rimz*rix-rimx*riz
1421 gmz=rimx*riy-rimy*rix
1422 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1424 ggm=gmx*gx+gmy*gy+gmz*gz
1425 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1431 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1433 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1434 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1436 c write(*,*) 'inside angvectors2'
1438 rimmx=bx(i-1)-bx(i-2)
1439 rimmy=by(i-1)-by(i-2)
1440 rimmz=bz(i-1)-bz(i-2)
1442 gmmx=rimmy*rimz-rimmz*rimy
1443 gmmy=rimmz*rimx-rimmx*rimz
1444 gmmz=rimmx*rimy-rimmy*rimx
1445 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1447 gmmgm=gmmx*gmx+gmmy*gmy+gmmz*gmz
1448 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1449 gmcrim_x=gmy*rimz-gmz*rimy
1450 gmcrim_y=gmz*rimx-gmx*rimz
1451 gmcrim_z=gmx*rimy-gmy*rimx
1452 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1453 d_gmcrim3=d_gmcrim**3
1454 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1455 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1459 rim3x=bx(i-2)-bx(i-3)
1460 rim3y=by(i-2)-by(i-3)
1461 rim3z=bz(i-2)-bz(i-3)
1462 g3x=rim3y*rimmz-rim3z*rimmy
1463 g3y=rim3z*rimmx-rim3x*rimmz
1464 g3z=rim3x*rimmy-rim3y*rimmx
1465 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1466 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1467 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1468 cc**********************************************************************
1469 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1470 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1471 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1472 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1473 d_gmmcrimm3=d_gmmcrimm**3
1474 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1475 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1482 dg=sqrt(gx**2+gy**2+gz**2)
1483 dgp=sqrt(gpx**2+gpy**2+gpz**2)
1486 ggp=gx*gpx+gy*gpy+gz*gpz
1487 grpp=gx*rippx+gy*rippy+gz*rippz
1489 if(dg.gt.0.0D0.and.dripp.gt.0.0D0.and.dgp.gt.0.0D0
1490 & .and.d_gpcrp.gt.0.0D0) then
1491 cph(i)=grpp/dg/dripp
1493 sth(i)=gpcrp__g/d_gpcrp/dg
1501 c write(*,*) 'inside angvectors3'
1503 if(dgp.gt.0.0D0.and.dg3.gt.0.0D0
1504 & .and.dripp.gt.0.0D0.and.d_gpcrp.gt.0.0D0) then
1507 d12=1.0D0/(dg*dripp)
1508 d13=grpp/(dg3*dripp)
1509 sd10=1.0D0/(d_gpcrp*dg)
1510 sd11=gpcrp__g/(d_gpcrp*dg3)
1520 atx(i)=(ripz*gpy-ripy*gpz)*d10
1521 & -(gy*ripz-gz*ripy)*d11
1522 aty(i)=(ripx*gpz-ripz*gpx)*d10
1523 & -(gz*ripx-gx*ripz)*d11
1524 atz(i)=(ripy*gpx-ripx*gpy)*d10
1525 & -(gx*ripy-gy*ripx)*d11
1526 astx(i)=sd10*(-gpx*ripy**2+ripx*gpz*ripz
1527 & +ripy*gpy*ripx-gpx*ripz**2)
1528 & -sd11*(gy*ripz-gz*ripy)
1529 asty(i)=sd10*(-gpy*ripz**2+gpx*ripy*ripx
1530 & -gpy*ripx**2+gpz*ripy*ripz)
1531 & -sd11*(-gx*ripz+gz*ripx)
1532 astz(i)=sd10*(ripy*gpy*ripz-gpz*ripx**2
1533 & -gpz*ripy**2+ripz*gpx*ripx)
1534 & -sd11*(gx*ripy-gy*ripx)
1535 apx(i)=(ripz*rippy-ripy*rippz)*d12
1536 & -(gy*ripz-gz*ripy)*d13
1537 apy(i)=(ripx*rippz-ripz*rippx)*d12
1538 & -(gz*ripx-gx*ripz)*d13
1539 apz(i)=(ripy*rippx-ripx*rippy)*d12
1540 & -(gx*ripy-gy*ripx)*d13
1552 if(dgm3.gt.0.0D0.and.dg3.gt.0.0D0.and.drip.gt.0.0D0
1553 & .and.d_gcr3.gt.0.0D0) then
1557 d23=1.0D0/(dgm*drip)
1558 d24=gmrp/(dgm3*drip)
1559 sd20=1.0D0/(d_gcr*dgm)
1560 sd21=gcr__gm/(d_gcr3*dgm)
1561 sd22=gcr__gm/(d_gcr*dgm3)
1572 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1573 & -(ciy*gmz-ciz*gmy)*d21
1574 & +(ripy*gz-ripz*gy)*d22
1575 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1576 & -(ciz*gmx-cix*gmz)*d21
1577 & +(ripz*gx-ripx*gz)*d22
1578 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1579 & -(cix*gmy-ciy*gmx)*d21
1580 & +(ripx*gy-ripy*gx)*d22
1581 cc**********************************************************************
1582 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1583 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1584 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1585 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1586 & +gcr_z*(-ripz*rix+gy))
1587 & -sd22*(-gmy*ciz+gmz*ciy)
1589 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1590 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1592 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1593 & -gcr_z*(ripz*riy+gx))
1594 & -sd22*(gmx*ciz-gmz*cix)
1596 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1597 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1599 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1600 & +gcr_z*(ripy*riy+ripx*rix))
1601 & -sd22*(-gmx*ciy+gmy*cix)
1602 cc**********************************************************************
1603 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1604 & -(ciy*gmz-ciz*gmy)*d24
1605 apmy(i)=(ciz*ripx-ripz*cix)*d23
1606 & -(ciz*gmx-cix*gmz)*d24
1607 apmz(i)=(cix*ripy-ripx*ciy)*d23
1608 & -(cix*gmy-ciy*gmx)*d24
1612 if(dgm3.gt.0.0D0.and.dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1613 & .and.d_gmcrim3.gt.0.0D0) then
1614 d30=1.0D0/(dgm*dgmm)
1615 d31=gmmgm/(dgm3*dgmm)
1616 d32=gmmgm/(dgm*dgmm3)
1617 d33=1.0D0/(dgmm*dri)
1618 d34=gmmr/(dgmm3*dri)
1619 d35=gmmr/(dgmm*dri3)
1620 sd30=1.0D0/(d_gmcrim*dgmm)
1621 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1622 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1635 c write(*,*) 'inside angvectors4'
1637 cc**********************************************************************
1638 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1639 & -(ciy*gmz-ciz*gmy)*d31
1640 & -(gmmy*rimmz-gmmz*rimmy)*d32
1641 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1642 & -(ciz*gmx-cix*gmz)*d31
1643 & -(gmmz*rimmx-gmmx*rimmz)*d32
1644 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1645 & -(cix*gmy-ciy*gmx)*d31
1646 & -(gmmx*rimmy-gmmy*rimmx)*d32
1647 cc**********************************************************************
1648 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1649 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1650 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1651 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1652 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1653 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1654 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1656 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1657 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1658 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1659 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1660 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1661 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1662 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1664 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1665 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1666 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1667 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1668 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1669 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1670 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1671 c**********************************************************************
1672 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1673 & -(gmmy*rimmz-gmmz*rimmy)*d34
1675 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1676 & -(gmmz*rimmx-gmmx*rimmz)*d34
1678 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1679 & -(gmmx*rimmy-gmmy*rimmx)*d34
1684 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1685 & .and.drim3.gt.0.0D0
1686 & .and.d_gmmcrimm3.gt.0.0D0) then
1687 d40=1.0D0/(dg30*dgmm)
1688 d41=g3gmm/(dg30*dgmm3)
1689 d42=1.0D0/(dg30*drim)
1690 d43=g3rim_/(dg30*drim3)
1691 sd40=1.0D0/(dg30*d_gmmcrimm)
1692 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1701 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1702 & -(gmmy*rimmz-gmmz*rimmy)*d41
1703 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1704 & -(gmmz*rimmx-gmmx*rimmz)*d41
1705 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1706 & -(gmmx*rimmy-gmmy*rimmx)*d41
1707 cc**********************************************************************
1708 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1709 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1710 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1711 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1713 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1714 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1715 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1716 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmy)
1718 c & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1720 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1721 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1722 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1723 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1724 c**********************************************************************
1725 apm3x(i)=g3x*d42-rimx*d43
1726 apm3y(i)=g3y*d42-rimy*d43
1727 apm3z(i)=g3z*d42-rimz*d43
1730 c*******************************************************************************
1732 c write(*,*) 'inside angvectors5'
1739 rimmx=bx(i-1)-bx(i-2)
1740 rimmy=by(i-1)-by(i-2)
1741 rimmz=bz(i-1)-bz(i-2)
1742 rim3x=bx(i-2)-bx(i-3)
1743 rim3y=by(i-2)-by(i-3)
1744 rim3z=bz(i-2)-bz(i-3)
1745 gmmx=rimmy*rimz-rimmz*rimy
1746 gmmy=rimmz*rimx-rimmx*rimz
1747 gmmz=rimmx*rimy-rimmy*rimx
1748 g3x=rim3y*rimmz-rim3z*rimmy
1749 g3y=rim3z*rimmx-rim3x*rimmz
1750 g3z=rim3x*rimmy-rim3y*rimmx
1752 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1753 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1754 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1759 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1760 cc**********************************************************************
1761 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1762 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1763 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1764 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1765 d_gmmcrimm3=d_gmmcrimm**3
1766 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1767 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1769 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1770 & .and.drim3.gt.0.0D0
1771 & .and.d_gmmcrimm3.gt.0.0D0) then
1772 d40=1.0D0/(dg30*dgmm)
1773 d41=g3gmm/(dg30*dgmm3)
1774 d42=1.0D0/(dg30*drim)
1775 d43=g3rim_/(dg30*drim3)
1776 sd40=1.0D0/(dg30*d_gmmcrimm)
1777 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1786 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1787 & -(gmmy*rimmz-gmmz*rimmy)*d41
1788 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1789 & -(gmmz*rimmx-gmmx*rimmz)*d41
1790 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1791 & -(gmmx*rimmy-gmmy*rimmx)*d41
1792 cc**********************************************************************
1793 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1794 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1795 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1796 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1798 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1799 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1800 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1801 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1803 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1804 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1805 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1806 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1807 cc**********************************************************************
1808 apm3x(i)=g3x*d42-rimx*d43
1809 apm3y(i)=g3y*d42-rimy*d43
1810 apm3z(i)=g3z*d42-rimz*d43
1820 gmx=rimy*riz-rimz*riy
1821 gmy=rimz*rix-rimx*riz
1822 gmz=rimx*riy-rimy*rix
1823 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1827 gmmgm=gmmx*gmx+gmmy*gmy+gmmz+gmz
1828 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1829 gmcrim_x=gmy*rimz-gmz*rimy
1830 gmcrim_y=gmz*rimx-gmx*rimz
1831 gmcrim_z=gmx*rimy-gmy*rimx
1832 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1833 d_gmcrim3=d_gmcrim**3
1834 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1835 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1837 if(dgm3.gt.0.0D0.and.
1838 & dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1839 & .and.d_gmcrim3.gt.0.0D0) then
1840 d30=1.0D0/(dgm*dgmm)
1841 d31=gmmgm/(dgm3*dgmm)
1842 d32=gmmgm/(dgm*dgmm3)
1843 d33=1.0D0/(dgmm*dri)
1844 d34=gmmr/(dgmm3*dri)
1845 d35=gmmr/(dgmm*dri3)
1846 sd30=1.0D0/(d_gmcrim*dgmm)
1847 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1848 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1861 cc**********************************************************************
1862 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1863 & -(ciy*gmz-ciz*gmy)*d31
1864 & -(gmmy*rimmz-gmmz*rimmy)*d32
1865 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1866 & -(ciz*gmx-cix*gmz)*d31
1867 & -(gmmz*rimmx-gmmx*rimmz)*d32
1868 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1869 & -(cix*gmy-ciy*gmx)*d31
1870 & -(gmmx*rimmy-gmmy*rimmx)*d32
1871 cc**********************************************************************
1872 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1873 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1874 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1875 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1876 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1877 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1878 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1880 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1881 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1882 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1883 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1884 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1885 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1886 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1888 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1889 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1890 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1891 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1892 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1893 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1894 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1895 cc**********************************************************************
1896 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1897 & -(gmmy*rimmz-gmmz*rimmy)*d34
1899 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1900 & -(gmmz*rimmx-gmmx*rimmz)*d34
1902 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1903 & -(gmmx*rimmy-gmmy*rimmx)*d34
1907 c write(*,*) 'inside angvectors6'
1917 gx=riy*ripz-riz*ripy
1918 gy=riz*ripx-rix*ripz
1919 gz=rix*ripy-riy*ripx
1920 ggm=gmx*gx+gmy*gy+gmz*gz
1921 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1922 dg=sqrt(gx**2+gy**2+gz**2)
1928 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1930 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1931 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1932 if(dgm3.gt.0.0D0.and.
1933 & dg3.gt.0.0D0.and.drip.gt.0.0D0.and.d_gcr3.gt.0.0D0
1938 d23=1.0D0/(dgm*drip)
1939 d24=gmrp/(dgm3*drip)
1940 sd20=1.0D0/(d_gcr*dgm)
1941 sd21=gcr__gm/(d_gcr3*dgm)
1942 sd22=gcr__gm/(d_gcr*dgm3)
1953 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1954 & -(ciy*gmz-ciz*gmy)*d21
1955 & +(ripy*gz-ripz*gy)*d22
1956 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1957 & -(ciz*gmx-cix*gmz)*d21
1958 & +(ripz*gx-ripx*gz)*d22
1959 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1960 & -(cix*gmy-ciy*gmx)*d21
1961 & +(ripx*gy-ripy*gx)*d22
1962 cc**********************************************************************
1963 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1964 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1965 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1966 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1967 & +gcr_z*(-ripz*rix+gy))
1968 & -sd22*(-gmy*ciz+gmz*ciy)
1970 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1971 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1973 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1974 & -gcr_z*(ripz*riy+gx))
1975 & -sd22*(gmx*ciz-gmz*cix)
1977 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1978 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1980 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1981 & +gcr_z*(ripy*riy+ripx*rix))
1982 & -sd22*(-gmx*ciy+gmy*cix)
1983 cc**********************************************************************
1985 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1986 & -(ciy*gmz-ciz*gmy)*d24
1987 apmy(i)=(ciz*ripx-ripz*cix)*d23
1988 & -(ciz*gmx-cix*gmz)*d24
1989 apmz(i)=(cix*ripy-ripx*ciy)*d23
1990 & -(cix*gmy-ciy*gmx)*d24
1998 c-------------------------------------------------------------------------------
1999 C---------------------------------------------------------------------------------
2000 subroutine sheetforce(nca,wshet)
2003 c this should be matched with dfa.fcm
2005 parameter(maxca=800)
2006 cc**********************************************************************
2009 integer inb,nmax,iselect
2011 c real*8 dfaexp(15001)
2013 real*8 vbeta,vbetp,vbetm
2014 real*8 shefx(maxca,12)
2015 real*8 shefy(maxca,12),shefz(maxca,12)
2016 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2017 real*8 vbet(maxca,maxca)
2018 real*8 wshet(maxca,maxca)
2019 real*8 bx(maxca),by(maxca),bz(maxca)
2021 common /sheca/ bx,by,bz
2022 common /phys1/ inb,nmax,iselect
2023 common /shef/ shefx,shefy,shefz
2024 common /shee/ vbeta,vbet,vbetp,vbetm
2025 common /shetf/ shetfx,shetfy,shetfz
2042 call sheetene(nca,wshet)
2045 887 format(a,1x,i6,3x,f12.8)
2046 888 format(a,1x,i4,1x,i4,3x,f12.8)
2047 889 format(a,1x,i4,3x,f12.8)
2048 !write(2,*) 'coord : '
2050 !write(2,887) 'bx:',i,bx(i)
2051 !write(2,887) 'by:',i,by(i)
2052 !write(2,887) 'bz:',i,bz(i)
2054 !write(2,*) 'After sheetforce1'
2057 !write(2,888) 'shefx :',i,k,shefx(i,k)
2058 !write(2,888) 'shefy :',i,k,shefy(i,k)
2059 !write(2,888) 'shefz :',i,k,shefz(i,k)
2065 !write(2,*) 'After sheetforce5'
2068 !write(2,888) 'shefx :',i,k,shefx(i,k)
2069 !write(2,888) 'shefy :',i,k,shefy(i,k)
2070 !write(2,888) 'shefz :',i,k,shefz(i,k)
2076 !write(2,*) 'After sheetforce6'
2079 !write(2,888) 'shefx :',i,k,shefx(i,k)
2080 !write(2,888) 'shefy :',i,k,shefy(i,k)
2081 !write(2,888) 'shefz :',i,k,shefz(i,k)
2087 !write(2,*) 'After sheetforce11'
2090 !write(2,888) 'shefx :',i,k,shefx(i,k)
2091 !write(2,888) 'shefy :',i,k,shefy(i,k)
2092 !write(2,888) 'shefz :',i,k,shefz(i,k)
2098 !write(2,*) 'After sheetforce12'
2101 !write(2,888) 'shefx :',i,k,shefx(i,k)
2102 !write(2,888) 'shefy :',i,k,shefy(i,k)
2103 !write(2,888) 'shefz :',i,k,shefz(i,k)
2109 shetfx(i)=shetfx(i)+shefx(i,k)
2110 shetfy(i)=shetfy(i)+shefy(i,k)
2111 shetfz(i)=shetfz(i)+shefz(i,k)
2114 !write(2,*) 'Beta Finished'
2116 !write(2,889) 'shetfx : ',i,shetfx(i)
2117 !write(2,889) 'shetfy : ',i,shetfy(i)
2118 !write(2,889) 'shetfz : ',i,shetfz(i)
2124 c-------------------------------------------------------------------------------
2125 subroutine sheetene(nca,wshet)
2128 parameter(maxca=800)
2129 real*8 dfa_cutoff,dfa_cutoff_delta
2130 parameter(dfa_cutoff=15.5d0)
2131 parameter(dfa_cutoff_delta=0.5d0)
2132 cc******************************************************************************
2134 c real*8 dfaexp(15001)
2135 real*8 dtmp1, dtmp2, dtmp3
2137 real*8 vbet(maxca,maxca)
2138 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2139 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2140 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2141 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2142 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2143 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2144 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2145 real*8 cph(maxca),cth(maxca)
2146 real*8 rx(maxca,maxca)
2147 real*8 ry(maxca,maxca),rz(maxca,maxca)
2148 real*8 bx(maxca),by(maxca),bz(maxca)
2149 real*8 dis(maxca,maxca)
2151 cc**********************************************************************
2152 real*8 astx(maxca),asty(maxca),astz(maxca)
2153 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2154 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2155 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2157 real*8 wshet(maxca,maxca)
2158 real*8 dp45, dm45, w_beta
2159 real*8 c00, s00, ulnex, dnex, dca,dlhb,ulhb,dshe,dldhb,uldhb
2161 integer i,ip,ipp,j,jp,jpp,inb,nmax,iselect
2163 real*8 vbeta,vbetp,vbetm,y,y1,y2,yshe1,yshe2,yy1,yy2
2165 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2166 common /shetf/ shetfx,shetfy,shetfz
2168 common /sheca/ bx,by,bz
2169 common /phys1/ inb,nmax,iselect
2171 common /difvec/ rx,ry,rz
2172 common /coscos/ cph,cth
2173 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2174 & c00,s00,ulnex,dnex
2175 common /sheconst/ dp45,dm45,w_beta
2176 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2177 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2178 common /shee/ vbeta,vbet,vbetp,vbetm
2179 common /ulang/ ulcos
2180 cc**********************************************************************
2181 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2182 & astmmz,astm3x,astm3y,astm3z
2185 real*8 r_pair_mat(maxca,maxca)
2186 real*8 e_gcont,fprim_gcont,de_gcont
2187 ci integer istrand(maxca,maxca)
2188 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2189 ci common /shetest/ istrand,istrand_p,istrand_m
2190 common /beta_p/ r_pair_mat
2191 C-------------------------------------------------------------------------------
2195 r_pair_mat(i,j)=wshet(i,j)
2196 c write(*,*) 'r_pair_mat :',i,j,r_pair_mat(i,j)
2208 if (dis(i,j).lt.dfa_cutoff) then
2209 call gcont(dis(i,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2210 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2217 cc**********************************************************************
2218 y1=(cth(i)*c00+sth(i)*s00-1.0D0)**2
2219 & +(cth(j)*c00+sth(j)*s00-1.0D0)**2
2221 y2=(ulcos(i)-ulnex)**2+(ulcos(ip)-ulnex)**2
2222 & +(ulcos(j)-ulnex)**2+(ulcos(jp)-ulnex)**2
2235 ci if(istrand(i,j).eq.1) then
2237 yy1=-0.5d0*(dis(ip,jp)-ulhb)**2/dlhb
2238 yy2=-0.5d0*(dis(ipp,jpp)-ulhb)**2/dlhb
2241 pin1(i,j)=(rx(ip,jp)*rx(ip,ipp)+ry(ip,jp)*ry(ip,ipp)
2242 $ +rz(ip,jp)*rz(ip,ipp))/(dis(ip,jp)*dis(ip,ipp))
2243 pin2(i,j)=(rx(ip,jp)*rx(jp,jpp)+ry(ip,jp)*ry(jp,jpp)
2244 $ +rz(ip,jp)*rz(jp,jpp))/(dis(ip,jp)*dis(jp,jpp))
2245 pin3(i,j)=(rx(ipp,jpp)*rx(ip,ipp)+ry(ipp,jpp)*ry(ip,ipp)
2246 $ +rz(ipp,jpp)*rz(ip,ipp))/(dis(ipp,jpp)*dis(ip,ipp))
2247 pin4(i,j)=(rx(ipp,jpp)*rx(jp,jpp)+ry(ipp,jpp)*ry(jp,jpp)
2248 $ +rz(ipp,jpp)*rz(jp,jpp))/(dis(ipp,jpp)*dis(jp,jpp))
2250 yshe1=pin1(i,j)**2+pin2(i,j)**2
2251 yshe1=-0.5d0*yshe1/dshe
2252 yshe2=pin3(i,j)**2+pin4(i,j)**2
2253 yshe2=-0.5d0*yshe2/dshe
2255 ci if((yshe1+yshe2).ge.-4) then
2262 C write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
2263 C write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
2264 C write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
2265 C write(*,*) 'dis(i,j):',i,j,dis(i,j)
2266 C write(*,*) 'rx(ip,jp):',ip,jp,bx(ip),bx(jp),rx(ip,jp)
2267 C write(*,*) 'rx(ip,ipp):',ip,ipp,bx(ip),bx(ipp),rx(ip,ipp)
2268 C write(*,*) 'pin1:',pin1(i,j)
2269 C write(*,*) 'pin2:',pin2(i,j)
2270 C write(*,*) 'pin3:',pin3(i,j)
2271 C write(*,*) 'pin4:',pin4(i,j)
2274 C write(*,*) 'yy1:',yy1
2275 C write(*,*) 'yy2:',yy2
2276 C write(*,*) 'yshe1:',yshe1
2277 C write(*,*) 'yshe2:',yshe2
2280 ci if (istrand_p(i,j).eq.1) then
2288 dtmp3 = y+yy1+yy2+yshe1+yshe2
2290 C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
2291 C write(*,*)'2', y,yy1,yy2
2292 C write(*,*)'3', yshe1,yshe2
2294 cc if (dtmp3.le.-35.0d0) then
2295 c vbetap(i,j)=-dp45*exp(dtmp3)
2296 cc vbetap(i,j)=0.0d0
2298 c vbetap(i,j)=-dp45*dfaexp(idint(-dtmp3*1000)+1)
2299 vbetap(i,j)=-dp45*exp(dtmp3)
2302 cc if (dtmp1.le.-35.0d0) then
2303 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2304 cc vbetap1(i,j)=0.0d0
2306 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)
2307 c $ *dfaexp(idint(-dtmp1*1000)+1)
2308 vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2311 cc if (dtmp2.le.-35.0d0) then
2312 C vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2313 cc vbetap2(i,j)=0.0d0
2315 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)
2316 c $ *dfaexp(idint(-dtmp2*1000)+1)
2317 vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2320 c vbetap(i,j)=-dp45*exp(y+yy1+yy2+yshe1+yshe2)
2321 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(y+yy1+yshe1)
2322 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(y+yy2+yshe2)
2324 ! write(*,*) 'r_pair_mat>',i+1,j+1,r_pair_mat(i+1,j+1)
2325 ! write(*,*) 'r_pair_mat>',i+2,j+2,r_pair_mat(i+2,j+2)
2327 ci elseif (istrand_p(i,j).eq.0)then
2333 yy1=-0.5d0*(dis(ip,jpp)-ulhb)**2/dlhb
2334 yy2=-0.5d0*(dis(ipp,jp)-ulhb)**2/dlhb
2336 pina1(i,j)=(rx(ip,jpp)*rx(ip,ipp)+ry(ip,jpp)*ry(ip,ipp)
2337 $ +rz(ip,jpp)*rz(ip,ipp))/(dis(ip,jpp)*dis(ip,ipp))
2338 pina2(i,j)=(rx(ip,jpp)*rx(jp,jpp)+ry(ip,jpp)*ry(jp,jpp)
2339 $ +rz(ip,jpp)*rz(jp,jpp))/(dis(ip,jpp)*dis(jp,jpp))
2340 pina3(i,j)=(rx(jp,ipp)*rx(ip,ipp)+ry(jp,ipp)*ry(ip,ipp)
2341 $ +rz(jp,ipp)*rz(ip,ipp))/(dis(jp,ipp)*dis(ip,ipp))
2342 pina4(i,j)=(rx(jp,ipp)*rx(jp,jpp)+ry(jp,ipp)*ry(jp,jpp)
2343 $ +rz(jp,ipp)*rz(jp,jpp))/(dis(jp,ipp)*dis(jp,jpp))
2345 yshe1=pina1(i,j)**2+pina2(i,j)**2
2346 yshe1=-0.5d0*yshe1/dshe
2347 yshe2=pina3(i,j)**2+pina4(i,j)**2
2348 yshe2=-0.5d0*yshe2/dshe
2350 ci if((yshe1+yshe2).ge.-4) then
2357 C write(*,*) 'pina1:',pina1(i,j)
2358 C write(*,*) 'pina2:',pina2(i,j)
2359 C write(*,*) 'pina3:',pina3(i,j)
2360 C write(*,*) 'pina4:',pina4(i,j)
2361 C write(*,*) 'yshe1:',yshe1
2362 C write(*,*) 'yshe2:',yshe2
2363 C write(*,*) 'dshe:',dshe
2365 ci if (istrand_m(i,j).eq.1) then
2372 dtmp3=y+yy1+yy2+yshe1+yshe2
2376 cc if(dtmp3 .le. -35.0d0) then
2377 c vbetam(i,j)=-dm45*exp(dtmp3)
2378 cc vbetam(i,j)=0.0d0
2380 c vbetam(i,j)=-dm45*dfaexp(idint(-dtmp3*1000)+1)
2381 vbetam(i,j)=-dm45*exp(dtmp3)
2384 cc if(dtmp1 .le. -35.0d0) then
2385 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2386 cc vbetam1(i,j)=0.0d0
2388 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)
2389 c $ *dfaexp(idint(-dtmp1*1000)+1)
2390 vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2393 cc if(dtmp2.le.-35.0d0) then
2394 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2395 cc vbetam2(i,j)=0.0d0
2397 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)
2398 c $ *dfaexp(idint(-dtmp2*1000)+1)
2399 vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2402 ci elseif (istrand_m(i,j).eq.0)then
2409 c vbetam(i,j)=-dm45*exp(y+yy1+yy2+yshe1+yshe2)
2410 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(y+yy1+yshe1)
2411 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
2413 ! write(*,*) 'r_pair_mat>',i+1,j+2,r_pair_mat(i+1,j+2)
2414 ! write(*,*) 'r_pair_mat>',i+2,j+1,r_pair_mat(i+2,j+1)
2416 uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
2417 uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
2419 c write(*,*) 'uup,uum:', uup, uum
2421 c uup=vbetap1(i,j)+vbetap2(i,j)
2422 c uum=vbetam1(i,j)+vbetam2(i,j)
2427 vbeta=vbeta+vbet(i,j)*e_gcont
2430 if (dis(i,j) .ge. dfa_cutoff-2*dfa_cutoff_delta) then
2431 c gradient correction from gcont
2432 de_gcont=vbet(i,j)*fprim_gcont/dis(i,j)
2433 shetfx(i)=shetfx(i) + de_gcont*rx(i,j)
2434 shetfy(i)=shetfy(i) + de_gcont*ry(i,j)
2435 shetfz(i)=shetfz(i) + de_gcont*rz(i,j)
2437 shetfx(j)=shetfx(j) - de_gcont*rx(i,j)
2438 shetfy(j)=shetfy(j) - de_gcont*ry(i,j)
2439 shetfz(j)=shetfz(j) - de_gcont*rz(i,j)
2441 c energy correction from gcont
2442 vbet(i,j)=vbet(i,j)*e_gcont
2443 vbetap(i,j)=vbetap(i,j)*e_gcont
2444 vbetap1(i,j)=vbetap1(i,j)*e_gcont
2445 vbetap2(i,j)=vbetap2(i,j)*e_gcont
2446 vbetam(i,j)=vbetam(i,j)*e_gcont
2447 vbetam1(i,j)=vbetam1(i,j)*e_gcont
2448 vbetam2(i,j)=vbetam2(i,j)*e_gcont
2452 ci elseif(istrand(i,j).eq.0)then
2456 c write(*,*) 'uup,uum:',uup,uum
2457 c write(*,*) 'vbetap(i,j):',vbetap(i,j)
2458 c write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2459 c write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2460 c write(*,*) 'vbetam(i,j):',vbetam(i,j)
2461 c write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2462 c write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2463 c write(*,*) 'uup:',uup
2464 c write(*,*) 'uum:',uum
2465 c write(*,*) 'vbetp:',vbetp
2466 c write(*,*) 'vbetm:',vbetm
2467 c write(*,*) 'vbet(i,j):',vbet(i,j)
2484 ! write(*,*) 'I,J:', i,j
2485 ! write(*,*) 'vbetap(i,j):',vbetap(i,j)
2486 ! write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2487 ! write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2488 ! write(*,*) 'vbetam(i,j):',vbetam(i,j)
2489 ! write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2490 ! write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2491 ! write(*,*) 'vbet(i,j):',vbet(i,j)
2497 c-------------------------------------------------------------------------------
2498 subroutine sheetforce1
2501 parameter(maxca=800)
2502 real*8 dfa_cutoff,dfa_cutoff_delta
2503 parameter(dfa_cutoff=15.5d0)
2504 parameter(dfa_cutoff_delta=0.5d0)
2505 cc**********************************************************************
2506 real*8 vbet(maxca,maxca)
2507 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2508 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2509 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2510 real*8 cph(maxca),cth(maxca)
2511 real*8 rx(maxca,maxca)
2512 real*8 ry(maxca,maxca),rz(maxca,maxca)
2513 real*8 bx(maxca),by(maxca),bz(maxca)
2514 real*8 dis(maxca,maxca)
2515 real*8 shefx(maxca,12)
2516 real*8 shefy(maxca,12),shefz(maxca,12)
2517 real*8 atx(maxca),aty(maxca),atz(maxca)
2518 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
2519 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
2520 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
2521 real*8 apx(maxca),apy(maxca),apz(maxca)
2522 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
2523 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
2524 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
2526 real*8 astx(maxca),asty(maxca),astz(maxca)
2527 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2528 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2529 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2531 real*8 w_beta,dp45, dm45
2532 real*8 vbeta, vbetp, vbetm
2533 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2534 $ c00,s00,ulnex,dnex
2535 integer inb,nmax,iselect
2537 common /phys1/ inb,nmax,iselect
2539 common /difvec/ rx,ry,rz
2540 common /coscos/ cph,cth
2541 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2542 $ c00,s00,ulnex,dnex
2543 common /sheconst/ dp45,dm45,w_beta
2544 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2545 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
2546 $ atmmz,atm3x,atm3y,atm3z
2547 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
2548 $ apmmz,apm3x,apm3y,apm3z
2549 common /shef/ shefx,shefy,shefz
2550 common /shee/ vbeta,vbet,vbetp,vbetm
2551 common /ulang/ ulcos
2552 c c**********************************************************************
2553 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2554 $ astmmz,astm3x,astm3y,astm3z
2556 C--------------------------------------------------------------------------------
2558 integer i,j,im3,imm,im,ip,ipp,jm,jmm,jm3,jp,jpp
2559 real*8 c1,v1,cc1,dmm,dmm__,fx,fy,fz,c2,v2,dmm1
2560 real*8 c3,v3,cc2,cc3,dmm3,dmm3__,c4,v4,c7,v7,cc7,c8,v8,cc8
2561 real*8 c9,v9,cc9,dmm9,dmm9__,c10,v10,dmm2,dmm1__,dmm2_1,dmm2_2
2562 real*8 dmm7,dmm8,dmm7__,dmm8_1,dmm8_2
2563 real*8 e_gcont,fprim_gcont
2564 C--------------------------------------------------------------------------------
2569 c1=(cth(im3)*c00+sth(im3)*s00-1)/dca
2574 cc1=(ulcos(imm)-ulnex)/dnex
2575 dmm=cc1/(dis(imm,im)*dis(im,i))
2576 dmm__=cc1*ulcos(imm)/dis(im,i)**2
2577 fx=rx(imm,im)*dmm-rx(im,i)*dmm__
2578 fy=ry(imm,im)*dmm-ry(im,i)*dmm__
2579 fz=rz(imm,im)*dmm-rz(im,i)*dmm__
2583 fx=fx+(atm3x(i)*c00+astm3x(i)*s00)*c1
2584 fy=fy+(atm3y(i)*c00+astm3y(i)*s00)*c1
2585 fz=fz+(atm3z(i)*c00+astm3z(i)*s00)*c1
2595 c2=(cth(imm)*c00+sth(imm)*s00-1)/dca
2600 cc1=(ulcos(imm)-ulnex)/dnex
2601 cc2=(ulcos(im)-ulnex)/dnex
2602 dmm1=cc1/(dis(imm,im)*dis(im,i))
2603 dmm2=cc2/(dis(im,i)*dis(i,ip))
2604 dmm1__=cc1*ulcos(imm)/dis(im,i)**2
2605 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2606 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2607 cc**********************************************************************
2608 fx=rx(imm,im)*dmm1-rx(im,i)*dmm1__+rx(i,ip)*dmm2-rx(im,i)*dmm2
2609 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2
2610 fy=ry(imm,im)*dmm1-ry(im,i)*dmm1__+ry(i,ip)*dmm2-ry(im,i)*dmm2
2611 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2
2612 fz=rz(imm,im)*dmm1-rz(im,i)*dmm1__+rz(i,ip)*dmm2-rz(im,i)*dmm2
2613 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2
2617 fx=fx+(atmmx(i)*c00+astmmx(i)*s00)*c2
2618 fy=fy+(atmmy(i)*c00+astmmy(i)*s00)*c2
2619 fz=fz+(atmmz(i)*c00+astmmz(i)*s00)*c2
2628 c3=(cth(im)*c00+sth(im)*s00-1)/dca
2633 cc2=(ulcos(im)-ulnex)/dnex
2634 cc3=(ulcos(i)-ulnex)/dnex
2635 dmm2=cc2/(dis(im,i)*dis(i,ip))
2636 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2637 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2638 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2639 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2640 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm2-rx(im,i)*dmm2
2641 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2+rx(i,ip)*dmm3__
2642 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm2-ry(im,i)*dmm2
2643 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2+ry(i,ip)*dmm3__
2644 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm2-rz(im,i)*dmm2
2645 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2+rz(i,ip)*dmm3__
2649 fx=fx+(atmx(i)*c00+astmx(i)*s00)*c3
2650 fy=fy+(atmy(i)*c00+astmy(i)*s00)*c3
2651 fz=fz+(atmz(i)*c00+astmz(i)*s00)*c3
2659 c4=(cth(i)*c00+sth(i)*s00-1)/dca
2664 cc3=(ulcos(i)-ulnex)/dnex
2665 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2666 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2667 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm3__
2668 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm3__
2669 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm3__
2673 fx=fx+(atx(i)*c00+astx(i)*s00)*c4
2674 fy=fy+(aty(i)*c00+asty(i)*s00)*c4
2675 fz=fz+(atz(i)*c00+astz(i)*s00)*c4
2684 c7=(cth(jm3)*c00+sth(jm3)*s00-1)/dca
2689 cc7=(ulcos(jmm)-ulnex)/dnex
2690 dmm=cc7/(dis(jmm,jm)*dis(jm,j))
2691 dmm__=cc7*ulcos(jmm)/dis(jm,j)**2
2692 fx=rx(jmm,jm)*dmm-rx(jm,j)*dmm__
2693 fy=ry(jmm,jm)*dmm-ry(jm,j)*dmm__
2694 fz=rz(jmm,jm)*dmm-rz(jm,j)*dmm__
2698 fx=fx+(atm3x(j)*c00+astm3x(j)*s00)*c7
2699 fy=fy+(atm3y(j)*c00+astm3y(j)*s00)*c7
2700 fz=fz+(atm3z(j)*c00+astm3z(j)*s00)*c7
2709 c8=(cth(jmm)*c00+sth(jmm)*s00-1)/dca
2714 cc7=(ulcos(jmm)-ulnex)/dnex
2715 cc8=(ulcos(jm)-ulnex)/dnex
2716 dmm7=cc7/(dis(jmm,jm)*dis(jm,j))
2717 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2718 dmm7__=cc7*ulcos(jmm)/dis(jm,j)**2
2719 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2720 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2721 fx=rx(jmm,jm)*dmm7+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2722 $ -rx(jm,j)*dmm7__-rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2
2723 fy=ry(jmm,jm)*dmm7+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2724 $ -ry(jm,j)*dmm7__-ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2
2725 fz=rz(jmm,jm)*dmm7+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2726 $ -rz(jm,j)*dmm7__-rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2
2730 fx=fx+(atmmx(j)*c00+astmmx(j)*s00)*c8
2731 fy=fy+(atmmy(j)*c00+astmmy(j)*s00)*c8
2732 fz=fz+(atmmz(j)*c00+astmmz(j)*s00)*c8
2742 c9=(cth(jm)*c00+sth(jm)*s00-1)/dca
2747 cc8=(ulcos(jm)-ulnex)/dnex
2748 cc9=(ulcos(j)-ulnex)/dnex
2749 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2750 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2751 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2752 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2753 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2754 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2755 $ -rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2+rx(j,jp)*dmm9__
2756 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2757 $ -ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2+ry(j,jp)*dmm9__
2758 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2759 $ -rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2+rz(j,jp)*dmm9__
2763 fx=fx+(atmx(j)*c00+astmx(j)*s00)*c9
2764 fy=fy+(atmy(j)*c00+astmy(j)*s00)*c9
2765 fz=fz+(atmz(j)*c00+astmz(j)*s00)*c9
2774 c10=(cth(j)*c00+sth(j)*s00-1)/dca
2779 cc9=(ulcos(j)-ulnex)/dnex
2780 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2781 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2782 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm9__
2783 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm9__
2784 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm9__
2788 fx=fx+(atx(j)*c00+astx(j)*s00)*c10
2789 fy=fy+(aty(j)*c00+asty(j)*s00)*c10
2790 fz=fz+(atz(j)*c00+astz(j)*s00)*c10
2798 c----------------------------------------------------------------------------
2799 subroutine sheetforce5
2802 parameter(maxca=800)
2803 real*8 dfa_cutoff,dfa_cutoff_delta
2804 parameter(dfa_cutoff=15.5d0)
2805 parameter(dfa_cutoff_delta=0.5d0)
2806 cc**********************************************************************
2807 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2808 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2809 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2810 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2811 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2812 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2813 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2814 real*8 rx(maxca,maxca)
2815 real*8 ry(maxca,maxca),rz(maxca,maxca)
2816 real*8 bx(maxca),by(maxca),bz(maxca)
2817 real*8 dis(maxca,maxca)
2818 real*8 shefx(maxca,12),shefy(maxca,12)
2819 real*8 shefz(maxca,12)
2820 real*8 dp45,dm45,w_beta
2821 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2822 $ c00,s00,ulnex,dnex
2823 integer inb,nmax,iselect
2824 cc**********************************************************************
2825 common /phys1/ inb,nmax,iselect
2827 common /difvec/ rx,ry,rz
2828 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2829 $ c00,s00,ulnex,dnex
2830 common /sheconst/ dp45,dm45,w_beta
2831 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2832 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2833 common /shef/ shefx,shefy,shefz
2834 ci integer istrand(maxca,maxca)
2835 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2836 ci common /shetest/ istrand,istrand_p,istrand_m
2837 c********************************************************************************
2839 integer i,imm,im,jp,jpp,j
2840 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
2841 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
2842 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z
2843 real*8 y66x,y66y,y66z,yy6,yyy4,yyy5a,yyy5b
2844 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
2845 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b
2846 real*8 e_gcont,fprim_gcont
2847 c********************************************************************************
2853 if (dis(imm,j).lt.dfa_cutoff) then
2854 call gcont(dis(imm,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2855 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2860 ci if(istrand(imm,j).eq.1
2861 ci & .and.(istrand_p(imm,j)+istrand_m(imm,j)).ge.1) then
2864 yy1=-(dis(i,jpp)-ulhb)/dlhb
2865 y1x=rx(jpp,i)/dis(i,jpp)
2866 y1y=ry(jpp,i)/dis(i,jpp)
2867 y1z=rz(jpp,i)/dis(i,jpp)
2872 yy33=1.0D0/(dis(im,jp)*dis(im,i))
2873 yyy3=pin1(imm,j)/(dis(im,i)**2)
2874 yy3=-pin1(imm,j)/dshe
2875 y3x=(yy33*rx(im,jp)-yyy3*rx(im,i))*yy3
2876 y3y=(yy33*ry(im,jp)-yyy3*ry(im,i))*yy3
2877 y3z=(yy33*rz(im,jp)-yyy3*rz(im,i))*yy3
2879 yy44=1.0D0/(dis(i,jpp)*dis(im,i))
2880 yyy4a=pin3(imm,j)/(dis(i,jpp)**2)
2881 yyy4b=pin3(imm,j)/(dis(im,i)**2)
2882 yy4=-pin3(imm,j)/dshe
2883 y4x=(yy44*(rx(i,jpp)-rx(im,i))+yyy4a*rx(i,jpp)
2884 $ -yyy4b*rx(im,i))*yy4
2885 y4y=(yy44*(ry(i,jpp)-ry(im,i))+yyy4a*ry(i,jpp)
2886 $ -yyy4b*ry(im,i))*yy4
2887 y4z=(yy44*(rz(i,jpp)-rz(im,i))+yyy4a*rz(i,jpp)
2888 $ -yyy4b*rz(im,i))*yy4
2891 yy55=1.0D0/(dis(i,jpp)*dis(jp,jpp))
2892 yyy5=pin4(imm,j)/(dis(i,jpp)**2)
2893 yy5=-pin4(imm,j)/dshe
2894 y5x=(-yy55*rx(jp,jpp)+yyy5*rx(i,jpp))*yy5
2895 y5y=(-yy55*ry(jp,jpp)+yyy5*ry(i,jpp))*yy5
2896 y5z=(-yy55*rz(jp,jpp)+yyy5*rz(i,jpp))*yy5
2909 shefx(i,5)=shefx(i,5)-sx*vbetap(imm,j)
2910 $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2911 shefy(i,5)=shefy(i,5)-sy*vbetap(imm,j)
2912 $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2913 shefz(i,5)=shefz(i,5)-sz*vbetap(imm,j)
2914 $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2916 ! shefx(i,5)=shefx(i,5)
2917 ! $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2918 ! shefy(i,5)=shefy(i,5)
2919 ! $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2920 ! shefz(i,5)=shefz(i,5)
2921 ! $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2923 yy6=-(dis(i,jp)-uldhb)/dldhb
2924 y6x=rx(jp,i)/dis(i,jp)
2925 y6y=ry(jp,i)/dis(i,jp)
2926 y6z=rz(jp,i)/dis(i,jp)
2931 yy88=1.0D0/(dis(im,jpp)*dis(im,i))
2932 yyy8=pina1(imm,j)/(dis(im,i)**2)
2933 yy8=-pina1(imm,j)/dshe
2934 y8x=(yy88*rx(im,jpp)-yyy8*rx(im,i))*yy8
2935 y8y=(yy88*ry(im,jpp)-yyy8*ry(im,i))*yy8
2936 y8z=(yy88*rz(im,jpp)-yyy8*rz(im,i))*yy8
2938 yy99=1.0D0/(dis(jp,i)*dis(im,i))
2939 yyy9a=pina3(imm,j)/(dis(jp,i)**2)
2940 yyy9b=pina3(imm,j)/(dis(im,i)**2)
2941 yy9=-pina3(imm,j)/dshe
2942 y9x=(yy99*(rx(jp,i)+rx(im,i))-yyy9a*rx(jp,i)
2943 $ -yyy9b*rx(im,i))*yy9
2944 y9y=(yy99*(ry(jp,i)+ry(im,i))-yyy9a*ry(jp,i)
2945 $ -yyy9b*ry(im,i))*yy9
2946 y9z=(yy99*(rz(jp,i)+rz(im,i))-yyy9a*rz(jp,i)
2947 $ -yyy9b*rz(im,i))*yy9
2949 yy1010=1.0D0/(dis(jp,i)*dis(jp,jpp))
2950 yyy10=pina4(imm,j)/(dis(jp,i)**2)
2951 yy10=-pina4(imm,j)/dshe
2952 y10x=(yy1010*rx(jp,jpp)-yyy10*rx(jp,i))*yy10
2953 y10y=(yy1010*ry(jp,jpp)-yyy10*ry(jp,i))*yy10
2954 y10z=(yy1010*rz(jp,jpp)-yyy10*rz(jp,i))*yy10
2956 sx=y66x+y8x+y9x+y10x
2957 sy=y66y+y8y+y9y+y10y
2958 sz=y66z+y8z+y9z+y10z
2967 shefx(i,5)=shefx(i,5)-sx*vbetam(imm,j)
2968 $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2969 shefy(i,5)=shefy(i,5)-sy*vbetam(imm,j)
2970 $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2971 shefz(i,5)=shefz(i,5)-sz*vbetam(imm,j)
2972 $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2974 ! shefx(i,5)=shefx(i,5)
2975 ! $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2976 ! shefy(i,5)=shefy(i,5)
2977 ! $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2978 ! shefz(i,5)=shefz(i,5)
2979 ! $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2989 c--------------------------------------------------------------------------c
2990 subroutine sheetforce6
2993 parameter(maxca=800)
2994 real*8 dfa_cutoff,dfa_cutoff_delta
2995 parameter(dfa_cutoff=15.5d0)
2996 parameter(dfa_cutoff_delta=0.5d0)
2997 cc**********************************************************************
2998 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2999 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3000 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3001 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3002 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3003 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3004 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3005 real*8 rx(maxca,maxca)
3006 real*8 ry(maxca,maxca),rz(maxca,maxca)
3007 real*8 bx(maxca),by(maxca),bz(maxca)
3008 real*8 dis(maxca,maxca)
3009 real*8 shefx(maxca,12),shefy(maxca,12)
3010 real*8 shefz(maxca,12)
3011 real*8 dp45,dm45,w_beta
3012 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3013 $ c00,s00,ulnex,dnex
3014 integer inb,nmax,iselect
3015 cc**********************************************************************
3016 common /phys1/ inb,nmax,iselect
3018 common /difvec/ rx,ry,rz
3019 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3020 $ c00,s00,ulnex,dnex
3021 common /sheconst/ dp45,dm45,w_beta
3022 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3023 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3024 common /shef/ shefx,shefy,shefz
3025 ci integer istrand(maxca,maxca)
3026 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3027 ci common /shetest/ istrand,istrand_p,istrand_m
3028 cc**********************************************************************
3030 integer i,imm,im,jp,jpp,j,ip
3031 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3032 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3033 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3034 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3035 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b,yyy4
3036 real*8 yyy3a,yyy3b,y66z,yy6,yyy5a,yyy5b
3037 real*8 e_gcont,fprim_gcont
3038 C********************************************************************************
3044 if (dis(im,j).lt.dfa_cutoff) then
3045 call gcont(dis(im,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3046 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3051 ci if(istrand(im,j).eq.1
3052 ci & .and.(istrand_p(im,j)+istrand_m(im,j)).ge.1) then
3055 yy1=-(dis(i,jp)-ulhb)/dlhb
3056 y1x=rx(jp,i)/dis(i,jp)
3057 y1y=ry(jp,i)/dis(i,jp)
3058 y1z=rz(jp,i)/dis(i,jp)
3063 yy33=1.0D0/(dis(i,jp)*dis(i,ip))
3064 yyy3a=pin1(im,j)/(dis(i,jp)**2)
3065 yyy3b=pin1(im,j)/(dis(i,ip)**2)
3066 yy3=-pin1(im,j)/dshe
3067 y3x=(-yy33*(rx(i,ip)+rx(i,jp))+yyy3a*rx(i,jp)
3068 $ +yyy3b*rx(i,ip))*yy3
3069 y3y=(-yy33*(ry(i,ip)+ry(i,jp))+yyy3a*ry(i,jp)
3070 $ +yyy3b*ry(i,ip))*yy3
3071 y3z=(-yy33*(rz(i,ip)+rz(i,jp))+yyy3a*rz(i,jp)
3072 $ +yyy3b*rz(i,ip))*yy3
3074 yy44=1.0D0/(dis(i,jp)*dis(jp,jpp))
3075 yyy4=pin2(im,j)/(dis(i,jp)**2)
3076 yy4=-pin2(im,j)/dshe
3077 y4x=(-yy44*rx(jp,jpp)+yyy4*rx(i,jp))*yy4
3078 y4y=(-yy44*ry(jp,jpp)+yyy4*ry(i,jp))*yy4
3079 y4z=(-yy44*rz(jp,jpp)+yyy4*rz(i,jp))*yy4
3081 yy55=1.0D0/(dis(ip,jpp)*dis(i,ip))
3082 yyy5=pin3(im,j)/(dis(i,ip)**2)
3083 yy5=-pin3(im,j)/dshe
3084 y5x=(-yy55*rx(ip,jpp)+yyy5*rx(i,ip))*yy5
3085 y5y=(-yy55*ry(ip,jpp)+yyy5*ry(i,ip))*yy5
3086 y5z=(-yy55*rz(ip,jpp)+yyy5*rz(i,ip))*yy5
3099 shefx(i,6)=shefx(i,6)-sx*vbetap(im,j)
3100 $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3101 shefy(i,6)=shefy(i,6)-sy*vbetap(im,j)
3102 $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3103 shefz(i,6)=shefz(i,6)-sz*vbetap(im,j)
3104 $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3105 ! shefx(i,6)=shefx(i,6)
3106 ! $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3107 ! shefy(i,6)=shefy(i,6)
3108 ! $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3109 ! shefz(i,6)=shefz(i,6)
3110 ! $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3112 yy6=-(dis(jpp,i)-uldhb)/dldhb
3113 y6x=rx(jpp,i)/dis(jpp,i)
3114 y6y=ry(jpp,i)/dis(jpp,i)
3115 y6z=rz(jpp,i)/dis(jpp,i)
3120 yy88=1.0D0/(dis(i,jpp)*dis(i,ip))
3121 yyy8a=pina1(im,j)/(dis(i,jpp)**2)
3122 yyy8b=pina1(im,j)/(dis(i,ip)**2)
3123 yy8=-pina1(im,j)/dshe
3124 y8x=(-yy88*(rx(i,jpp)+rx(i,ip))+yyy8a*rx(i,jpp)
3125 $ +yyy8b*rx(i,ip))*yy8
3126 y8y=(-yy88*(ry(i,jpp)+ry(i,ip))+yyy8a*ry(i,jpp)
3127 $ +yyy8b*ry(i,ip))*yy8
3128 y8z=(-yy88*(rz(i,jpp)+rz(i,ip))+yyy8a*rz(i,jpp)
3129 $ +yyy8b*rz(i,ip))*yy8
3131 yy99=1.0D0/(dis(i,jpp)*dis(jp,jpp))
3132 yyy9=pina2(im,j)/(dis(i,jpp)**2)
3133 yy9=-pina2(im,j)/dshe
3134 y9x=(-yy99*rx(jp,jpp)+yyy9*rx(i,jpp))*yy9
3135 y9y=(-yy99*ry(jp,jpp)+yyy9*ry(i,jpp))*yy9
3136 y9z=(-yy99*rz(jp,jpp)+yyy9*rz(i,jpp))*yy9
3138 yy1010=1.0D0/(dis(jp,ip)*dis(i,ip))
3139 yyy10=pina3(im,j)/(dis(i,ip)**2)
3140 yy10=-pina3(im,j)/dshe
3141 y10x=(-yy1010*rx(jp,ip)+yyy10*rx(i,ip))*yy10
3142 y10y=(-yy1010*ry(jp,ip)+yyy10*ry(i,ip))*yy10
3143 y10z=(-yy1010*rz(jp,ip)+yyy10*rz(i,ip))*yy10
3145 sx=y66x+y8x+y9x+y10x
3146 sy=y66y+y8y+y9y+y10y
3147 sz=y66z+y8z+y9z+y10z
3156 shefx(i,6)=shefx(i,6)-sx*vbetam(im,j)
3157 $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3158 shefy(i,6)=shefy(i,6)-sy*vbetam(im,j)
3159 $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3160 shefz(i,6)=shefz(i,6)-sz*vbetam(im,j)
3161 $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3163 ! shefx(i,6)=shefx(i,6)
3164 ! $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3165 ! shefy(i,6)=shefy(i,6)
3166 ! $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3167 ! shefz(i,6)=shefz(i,6)
3168 ! $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3178 c-----------------------------------------------------------------------
3179 subroutine sheetforce11
3182 parameter(maxca=800)
3183 real*8 dfa_cutoff,dfa_cutoff_delta
3184 parameter(dfa_cutoff=15.5d0)
3185 parameter(dfa_cutoff_delta=0.5d0)
3186 cc**********************************************************************
3187 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3188 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3189 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3190 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3191 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3192 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3193 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3194 real*8 rx(maxca,maxca)
3195 real*8 ry(maxca,maxca),rz(maxca,maxca)
3196 real*8 bx(maxca),by(maxca),bz(maxca)
3197 real*8 dis(maxca,maxca)
3198 real*8 shefx(maxca,12),shefy(maxca,12)
3199 real*8 shefz(maxca,12)
3200 real*8 dp45,dm45,w_beta
3201 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3202 $ c00,s00,ulnex,dnex
3203 integer inb,nmax,iselect
3204 cc**********************************************************************
3205 common /phys1/ inb,nmax,iselect
3207 common /difvec/ rx,ry,rz
3208 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3209 $ c00,s00,ulnex,dnex
3210 common /sheconst/ dp45,dm45,w_beta
3211 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3212 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3213 common /shef/ shefx,shefy,shefz
3214 ci integer istrand(maxca,maxca)
3215 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3216 ci common /shetest/ istrand,istrand_p,istrand_m
3217 C********************************************************************************
3219 integer j,jm,jmm,ip,i,ipp
3220 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3221 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y
3222 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3223 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y
3224 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy4,yyy5a,yyy5b,yy6
3225 real*8 yyy9a,yyy9b,y5z,y66z,y9z,yyy8
3226 real*8 e_gcont,fprim_gcont
3227 C********************************************************************************
3234 if (dis(i,jmm).lt.dfa_cutoff) then
3235 call gcont(dis(i,jmm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3236 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3241 ci if(istrand(i,jmm).eq.1
3242 ci & .and.(istrand_p(i,jmm)+istrand_m(i,jmm)).ge.1) then
3245 yy1=-(dis(ipp,j)-ulhb)/dlhb
3246 y1x=rx(ipp,j)/dis(ipp,j)
3247 y1y=ry(ipp,j)/dis(ipp,j)
3248 y1z=rz(ipp,j)/dis(ipp,j)
3253 yy33=1.0D0/(dis(ip,jm)*dis(jm,j))
3254 yyy3=pin2(i,jmm)/(dis(jm,j)**2)
3255 yy3=-pin2(i,jmm)/dshe
3256 y3x=(yy33*rx(ip,jm)-yyy3*rx(jm,j))*yy3
3257 y3y=(yy33*ry(ip,jm)-yyy3*ry(jm,j))*yy3
3258 y3z=(yy33*rz(ip,jm)-yyy3*rz(jm,j))*yy3
3260 yy44=1.0D0/(dis(ipp,j)*dis(ip,ipp))
3261 yyy4=pin3(i,jmm)/(dis(ipp,j)**2)
3262 yy4=-pin3(i,jmm)/dshe
3263 y4x=(yy44*rx(ip,ipp)-yyy4*rx(ipp,j))*yy4
3264 y4y=(yy44*ry(ip,ipp)-yyy4*ry(ipp,j))*yy4
3265 y4z=(yy44*rz(ip,ipp)-yyy4*rz(ipp,j))*yy4
3267 yy55=1.0D0/(dis(ipp,j)*dis(jm,j))
3268 yyy5a=pin4(i,jmm)/(dis(ipp,j)**2)
3269 yyy5b=pin4(i,jmm)/(dis(jm,j)**2)
3270 yy5=-pin4(i,jmm)/dshe
3271 y5x=(yy55*(rx(jm,j)+rx(ipp,j))-yyy5a*rx(ipp,j)
3272 $ -yyy5b*rx(jm,j))*yy5
3273 y5y=(yy55*(ry(jm,j)+ry(ipp,j))-yyy5a*ry(ipp,j)
3274 $ -yyy5b*ry(jm,j))*yy5
3275 y5z=(yy55*(rz(jm,j)+rz(ipp,j))-yyy5a*rz(ipp,j)
3276 $ -yyy5b*rz(jm,j))*yy5
3289 shefx(j,11)=shefx(j,11)-sx*vbetap(i,jmm)
3290 $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3291 shefy(j,11)=shefy(j,11)-sy*vbetap(i,jmm)
3292 $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3293 shefz(j,11)=shefz(j,11)-sz*vbetap(i,jmm)
3294 $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3296 ! shefx(j,11)=shefx(j,11)
3297 ! $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3298 ! shefy(j,11)=shefy(j,11)
3299 ! $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3300 ! shefz(j,11)=shefz(j,11)
3301 ! $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3303 yy6=-(dis(ip,j)-uldhb)/dldhb
3304 y6x=rx(ip,j)/dis(ip,j)
3305 y6y=ry(ip,j)/dis(ip,j)
3306 y6z=rz(ip,j)/dis(ip,j)
3311 yy88=1.0D0/(dis(ip,j)*dis(ip,ipp))
3312 yyy8=pina1(i,jmm)/(dis(ip,j)**2)
3313 yy8=-pina1(i,jmm)/dshe
3314 y8x=(yy88*rx(ip,ipp)-yyy8*rx(ip,j))*yy8
3315 y8y=(yy88*ry(ip,ipp)-yyy8*ry(ip,j))*yy8
3316 y8z=(yy88*rz(ip,ipp)-yyy8*rz(ip,j))*yy8
3318 yy99=1.0D0/(dis(ip,j)*dis(jm,j))
3319 yyy9a=pina2(i,jmm)/(dis(ip,j)**2)
3320 yyy9b=pina2(i,jmm)/(dis(jm,j)**2)
3321 yy9=-pina2(i,jmm)/dshe
3322 y9x=(yy99*(rx(jm,j)+rx(ip,j))-yyy9a*rx(ip,j)
3323 $ -yyy9b*rx(jm,j))*yy9
3324 y9y=(yy99*(ry(jm,j)+ry(ip,j))-yyy9a*ry(ip,j)
3325 $ -yyy9b*ry(jm,j))*yy9
3326 y9z=(yy99*(rz(jm,j)+rz(ip,j))-yyy9a*rz(ip,j)
3327 $ -yyy9b*rz(jm,j))*yy9
3329 yy1010=1.0D0/(dis(jm,ipp)*dis(jm,j))
3330 yyy10=pina4(i,jmm)/(dis(jm,j)**2)
3331 yy10=-pina4(i,jmm)/dshe
3332 y10x=(yy1010*rx(jm,ipp)-yyy10*rx(jm,j))*yy10
3333 y10y=(yy1010*ry(jm,ipp)-yyy10*ry(jm,j))*yy10
3334 y10z=(yy1010*rz(jm,ipp)-yyy10*rz(jm,j))*yy10
3336 sx=y66x+y8x+y9x+y10x
3337 sy=y66y+y8y+y9y+y10y
3338 sz=y66z+y8z+y9z+y10z
3347 shefx(j,11)=shefx(j,11)-sx*vbetam(i,jmm)
3348 $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3349 shefy(j,11)=shefy(j,11)-sy*vbetam(i,jmm)
3350 $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3351 shefz(j,11)=shefz(j,11)-sz*vbetam(i,jmm)
3352 $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3354 ! shefx(j,11)=shefx(j,11)
3355 ! $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3356 ! shefy(j,11)=shefy(j,11)
3357 ! $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3358 ! shefz(j,11)=shefz(j,11)
3359 ! $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3369 c-----------------------------------------------------------------------
3370 subroutine sheetforce12
3373 parameter(maxca=800)
3374 real*8 dfa_cutoff,dfa_cutoff_delta
3375 parameter(dfa_cutoff=15.5d0)
3376 parameter(dfa_cutoff_delta=0.5d0)
3377 cc**********************************************************************
3378 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3379 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3380 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3381 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3382 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3383 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3384 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3385 real*8 rx(maxca,maxca)
3386 real*8 ry(maxca,maxca),rz(maxca,maxca)
3387 real*8 bx(maxca),by(maxca),bz(maxca)
3388 real*8 dis(maxca,maxca)
3389 real*8 shefx(maxca,12),shefy(maxca,12)
3390 real*8 shefz(maxca,12)
3391 real*8 dp45,dm45,w_beta
3392 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3393 $ c00,s00,ulnex,dnex
3394 integer inb,nmax,iselect
3395 cc**********************************************************************
3396 common /phys1/ inb,nmax,iselect
3398 common /difvec/ rx,ry,rz
3399 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3400 $ c00,s00,ulnex,dnex
3401 common /sheconst/ dp45,dm45,w_beta
3402 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3403 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3404 common /shef/ shefx,shefy,shefz
3405 ci integer istrand(maxca,maxca)
3406 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3407 ci common /shetest/ istrand,istrand_p,istrand_m
3408 cc**********************************************************************
3410 integer j,jm,jmm,ip,i,ipp,jp
3411 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3412 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3413 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y,y66z
3414 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3415 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy10a,yyy10b,yy6,yyy8
3416 real*8 e_gcont,fprim_gcont
3417 !c*************************************************************************c
3423 if (dis(i,jm).lt.dfa_cutoff) then
3424 call gcont(dis(i,jm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3425 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3430 ci if(istrand(i,jm).eq.1
3431 ci & .and.(istrand_p(i,jm)+istrand_m(i,jm)).ge.1) then
3434 yy1=-(dis(ip,j)-ulhb)/dlhb
3435 y1x=rx(ip,j)/dis(ip,j)
3436 y1y=ry(ip,j)/dis(ip,j)
3437 y1z=rz(ip,j)/dis(ip,j)
3442 yy33=1.0D0/(dis(ip,j)*dis(ip,ipp))
3443 yyy3=pin1(i,jm)/(dis(ip,j)**2)
3444 yy3=-pin1(i,jm)/dshe
3445 y3x=(yy33*rx(ip,ipp)-yyy3*rx(ip,j))*yy3
3446 y3y=(yy33*ry(ip,ipp)-yyy3*ry(ip,j))*yy3
3447 y3z=(yy33*rz(ip,ipp)-yyy3*rz(ip,j))*yy3
3448 yy44=1.0D0/(dis(ip,j)*dis(j,jp))
3450 yyy4a=pin2(i,jm)/(dis(ip,j)**2)
3451 yyy4b=pin2(i,jm)/(dis(j,jp)**2)
3452 yy4=-pin2(i,jm)/dshe
3453 y4x=(yy44*(rx(j,jp)-rx(ip,j))-yyy4a*rx(ip,j)
3454 $ +yyy4b*rx(j,jp))*yy4
3455 y4y=(yy44*(ry(j,jp)-ry(ip,j))-yyy4a*ry(ip,j)
3456 $ +yyy4b*ry(j,jp))*yy4
3457 y4z=(yy44*(rz(j,jp)-rz(ip,j))-yyy4a*rz(ip,j)
3458 $ +yyy4b*rz(j,jp))*yy4
3460 yy55=1.0D0/(dis(ipp,jp)*dis(j,jp))
3461 yyy5=pin4(i,jm)/(dis(j,jp)**2)
3462 yy5=-pin4(i,jm)/dshe
3463 y5x=(-yy55*rx(ipp,jp)+yyy5*rx(j,jp))*yy5
3464 y5y=(-yy55*ry(ipp,jp)+yyy5*ry(j,jp))*yy5
3465 y5z=(-yy55*rz(ipp,jp)+yyy5*rz(j,jp))*yy5
3478 shefx(j,12)=shefx(j,12)-sx*vbetap(i,jm)
3479 $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3480 shefy(j,12)=shefy(j,12)-sy*vbetap(i,jm)
3481 $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3482 shefz(j,12)=shefz(j,12)-sz*vbetap(i,jm)
3483 $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3485 ! shefx(j,12)=shefx(j,12)
3486 ! $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3487 ! shefy(j,12)=shefy(j,12)
3488 ! $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3489 ! shefz(j,12)=shefz(j,12)
3490 ! $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3492 yy6=-(dis(ipp,j)-uldhb)/dldhb
3493 y6x=rx(ipp,j)/dis(ipp,j)
3494 y6y=ry(ipp,j)/dis(ipp,j)
3495 y6z=rz(ipp,j)/dis(ipp,j)
3500 yy88=1.0D0/(dis(ip,jp)*dis(j,jp))
3501 yyy8=pina2(i,jm)/(dis(j,jp)**2)
3502 yy8=-pina2(i,jm)/dshe
3503 y8x=(-yy88*rx(ip,jp)+yyy8*rx(j,jp))*yy8
3504 y8y=(-yy88*ry(ip,jp)+yyy8*ry(j,jp))*yy8
3505 y8z=(-yy88*rz(ip,jp)+yyy8*rz(j,jp))*yy8
3507 yy99=1.0D0/(dis(j,ipp)*dis(ip,ipp))
3508 yyy9=pina3(i,jm)/(dis(j,ipp)**2)
3509 yy9=-pina3(i,jm)/dshe
3510 y9x=(-yy99*rx(ip,ipp)+yyy9*rx(j,ipp))*yy9
3511 y9y=(-yy99*ry(ip,ipp)+yyy9*ry(j,ipp))*yy9
3512 y9z=(-yy99*rz(ip,ipp)+yyy9*rz(j,ipp))*yy9
3514 yy1010=1.0D0/(dis(j,ipp)*dis(j,jp))
3515 yyy10a=pina4(i,jm)/(dis(j,ipp)**2)
3516 yyy10b=pina4(i,jm)/(dis(j,jp)**2)
3517 yy10=-pina4(i,jm)/dshe
3518 y10x=(-yy1010*(rx(j,ipp)+rx(j,jp))+yyy10a*rx(j,ipp)
3519 $ +yyy10b*rx(j,jp))*yy10
3520 y10y=(-yy1010*(ry(j,ipp)+ry(j,jp))+yyy10a*ry(j,ipp)
3521 $ +yyy10b*ry(j,jp))*yy10
3522 y10z=(-yy1010*(rz(j,ipp)+rz(j,jp))+yyy10a*rz(j,ipp)
3523 $ +yyy10b*rz(j,jp))*yy10
3525 sx=y66x+y8x+y9x+y10x
3526 sy=y66y+y8y+y9y+y10y
3527 sz=y66z+y8z+y9z+y10z
3536 shefx(j,12)=shefx(j,12)-sx*vbetam(i,jm)
3537 $ -sx1*vbetam1(i,jm)-sx2*vbetam2(i,jm)
3538 shefy(j,12)=shefy(j,12)-sy*vbetam(i,jm)
3539 $ -sy1*vbetam1(i,jm)-sy2*vbetam2(i,jm)
3540 shefz(j,12)=shefz(j,12)-sz*vbetam(i,jm)
3541 $ -sz1*vbetam1(i,jm)-sz2*vbetam2(i,jm)
3552 C===============================================================================