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'
79 C NOTE THAT FILENAMES are FIXED, CURRENTLY!!
80 C THIS SHOULD BE MODIFIED!!
87 integer ica1, ica2,ica3,ica4,ica5
88 integer ishell, inca, itmp,iitmp
93 open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33)
95 33 write(iout,'(a)') 'Error opening dist_dfa.dat file'
98 write(iout,'(a)') 'dist_dfa.dat is opened!'
100 read(iodfa, '(a)') buffer
101 C read number of restraints
102 read(iodfa, *) IDFADIS
103 read(iodfa, *) dis_inc
105 read(iodfa, '(i10,1x,i10,1x,i10)') ica1, ica2, nval
124 C READ ANGLE RESTRAINTS
126 open(iodfa, file='phi_dfa.dat',status='old',err=35)
128 35 write(iout,'(a)') 'Error opening dist_dfa.dat file'
132 write(iout,'(a)') 'phi_dfa.dat is opened!'
135 read(iodfa, '(a)') buffer
136 C READ NUMBER OF RESTRAINTS
137 READ(iodfa, *) IDFAPHI
138 read(iodfa,*) phi_inc
140 read(iodfa,'(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
151 read(iodfa,*) tmp1,tmp2
165 open(iodfa, file='theta_dfa.dat',status='old',err=41)
167 41 write(iout,'(a)') 'Error opening dist_dfa.dat file'
170 write(iout,'(a)') 'theta_dfa.dat is opened!'
172 read(iodfa, '(a)') buffer
173 C READ NUMBER OF RESTRAINTS
174 READ(iodfa, *) IDFATHE
175 read(iodfa,*) the_inc
178 read(iodfa, '(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
189 read(iodfa,*) tmp1,tmp2
201 C END of READING ANGLE RESTRAINT!
203 C NUMBER OF NEIGHBOR CAs
204 open(iodfa,file='nei_dfa.dat',status='old',err=37)
206 37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
209 write(iout,'(a)') 'nei_dfa.dat is opened!'
211 read(iodfa, '(a)') buffer
212 C READ NUMBER OF RESTRAINTS
213 READ(iodfa, *) idfanei
214 read(iodfa,*) nei_inc
217 read(iodfa,'(2(i10,1x),i10)')ica1,ishell,nval
226 C write(*,*) 'READ NEI:',i,j,fnei(i,j)
236 C END OF NEIGHBORING CA
238 C READ BETA RESTRAINT
239 if (wdfa_beta.eq.0.0) return
240 open(iodfa, file='beta_dfa.dat',status='old',err=39)
242 39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
245 write(iout,'(a)') 'beta_dfa.dat is opened!'
247 read(iodfa,'(a)') buffer
249 read(iodfa,*) beta_inc
252 read(iodfa,*) ica1, iitmp
256 c write(*,*) 'BETA:',i,j,wtmp,wshet(i,j)
261 C END OF BETA RESTRAINT
266 subroutine edfad(edfadis)
268 implicit real*8 (a-h,o-z)
270 include 'COMMON.CHAIN'
271 include 'COMMON.DERIV'
274 double precision edfadis
275 integer i, iatm1, iatm2,idiff
276 double precision ckk, sckk,dist,texp
277 double precision jix,jiy,jiz,ep,fp,scc
284 iatm1=idislis(1,i)+ishiftca
285 iatm2=idislis(2,i)+ishiftca
286 idiff = abs(iatm1-iatm2)
288 JIX=c(1,iatm2)-c(1,iatm1)
289 JIY=c(2,iatm2)-c(2,iatm1)
290 JIZ=c(3,iatm2)-c(3,iatm1)
291 DIST=SQRT(JIX*JIX+JIY*JIY+JIZ*JIZ)
304 if (dtmp.ge.15.0d0) then
307 c texp = dfaexp( idint(dtmp*1000)+1 )/sckk
308 texp = exp(-dtmp)/sckk
311 ep=ep+sccdist(i,j)*texp
312 fp=fp+sccdist(i,j)*texp*dd*2.0d0/ckk
314 C write(*,'(2i8,6f12.5)') i, j, dist,
315 C & fdist(i,j), ep, fp, sccdist(i,j), scc
323 c IF(ABS(EP).lt.1.0d-20)THEN
326 c IF (ABS(FP).lt.1.0d-20) THEN
330 edfadis=edfadis+ep*dis_inc*wwdist
332 gdfad(1,iatm1) = gdfad(1,iatm1)-jix/dist*fp*dis_inc*wwdist
333 gdfad(2,iatm1) = gdfad(2,iatm1)-jiy/dist*fp*dis_inc*wwdist
334 gdfad(3,iatm1) = gdfad(3,iatm1)-jiz/dist*fp*dis_inc*wwdist
336 gdfad(1,iatm2) = gdfad(1,iatm2)+jix/dist*fp*dis_inc*wwdist
337 gdfad(2,iatm2) = gdfad(2,iatm2)+jiy/dist*fp*dis_inc*wwdist
338 gdfad(3,iatm2) = gdfad(3,iatm2)+jiz/dist*fp*dis_inc*wwdist
345 subroutine edfat(edfator)
347 implicit real*8 (a-h,o-z)
349 include 'COMMON.CHAIN'
350 include 'COMMON.DERIV'
355 double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5)
356 double precision cwidth, cwidth2
357 PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0)
369 iatom(iii)=iphilis(iii,i)+ishiftca
372 C ANGLE VECTOR CALCULTION
373 RIX=C(1,IATOM(2))-C(1,IATOM(1))
374 RIY=C(2,IATOM(2))-C(2,IATOM(1))
375 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
377 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
378 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
379 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
381 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
382 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
383 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
385 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
386 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
387 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
389 GIX=RIY*RIPZ-RIZ*RIPY
390 GIY=RIZ*RIPX-RIX*RIPZ
391 GIZ=RIX*RIPY-RIY*RIPX
393 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
394 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
395 GIPZ=RIPX*RIPPY-RIPY*RIPPX
397 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
398 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
399 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
401 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
402 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
403 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
405 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
406 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
407 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
409 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
410 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
411 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
412 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
414 C END OF ANGLE VECTOR CALCULTION
416 TDOT=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
417 APHI(1)=TDOT/(DGI*DRIPP)
418 TDOT=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
419 APHI(2)=TDOT/(DGIP*DRIP3)
427 DDPS1=APHI(1)-FPHI1(i,j)
428 DDPS2=APHI(2)-FPHI2(i,j)
430 DTMP = (DDPS1**2+DDPS2**2)/CWIDTH2
432 if (dtmp.ge.15.0d0) then
435 c ps_tmp = dfaexp(idint(dtmp*1000)+1)
439 ephi=ephi+sccphi(i,j)*ps_tmp
441 tfphi1=tfphi1+sccphi(i,j)*ddps1/cwidth*ps_tmp
442 tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp
445 C write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
446 C & aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
449 ephi=-ephi/scc*phi_inc*wwangle
450 tfphi1=tfphi1/scc*phi_inc*wwangle
451 tfphi2=tfphi2/scc*phi_inc*wwangle
453 IF (ABS(EPHI).LT.1d-20) THEN
456 IF (ABS(TFPHI1).LT.1d-20) THEN
459 IF (ABS(TFPHI2).LT.1d-20) THEN
463 C FORCE DIRECTION CALCULATION
468 DM1=1.0d0/(DGI*DRIPP)
470 GIRPP=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
471 DM2=GIRPP/(DGI**3*DRIPP)
472 DM3=GIRPP/(DGI*DRIPP**3)
474 DM4=1.0d0/(DGIP*DRIP3)
476 GIRP3=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
477 DM5=GIRP3/(DGIP**3*DRIP3)
478 DM6=GIRP3/(DGIP*DRIP3**3)
480 TDX(1)=(RIPZ*RIPPY-RIPY*RIPPZ)*DM1
481 & +( GIZ* RIPY- GIY* RIPZ)*DM2
482 TDY(1)=(RIPX*RIPPZ-RIPZ*RIPPX)*DM1
483 & +( GIX* RIPZ- GIZ* RIPX)*DM2
484 TDZ(1)=(RIPY*RIPPX-RIPX*RIPPY)*DM1
485 & +( GIY* RIPX- GIX* RIPY)*DM2
489 C SECOND ATOM BY PHI1
490 TDX(2)=(CIPY*RIPPZ-CIPZ*RIPPY)*DM1
491 & -(CIPY*GIZ-CIPZ*GIY)*DM2
492 TDY(2)=(CIPZ*RIPPX-CIPX*RIPPZ)*DM1
493 & -(CIPZ*GIX-CIPX*GIZ)*DM2
494 TDZ(2)=(CIPX*RIPPY-CIPY*RIPPX)*DM1
495 & -(CIPX*GIY-CIPY*GIX)*DM2
499 C SECOND ATOM BY PHI2
501 & ((RIPPZ*RIP3Y-RIPPY*RIP3Z)*DM4
502 & +( GIPZ*RIPPY- GIPY*RIPPZ)*DM5)*TFPHI2
504 & ((RIPPX*RIP3Z-RIPPZ*RIP3X)*DM4
505 & +( GIPX*RIPPZ- GIPZ*RIPPX)*DM5)*TFPHI2
507 & ((RIPPY*RIP3X-RIPPX*RIP3Y)*DM4
508 & +( GIPY*RIPPX- GIPX*RIPPY)*DM5)*TFPHI2
510 TDX(3)=(-GIX+RIPPY*RIZ-RIPPZ*RIY)*DM1
511 & -(GIY*RIZ-RIY*GIZ)*DM2+RIPPX*DM3
512 TDY(3)=(-GIY+RIPPZ*RIX-RIPPX*RIZ)*DM1
513 & -(GIZ*RIX-RIZ*GIX)*DM2+RIPPY*DM3
514 TDZ(3)=(-GIZ+RIPPX*RIY-RIPPY*RIX)*DM1
515 & -(GIX*RIY-RIX*GIY)*DM2+RIPPZ*DM3
521 & ((CIPPY*RIP3Z-CIPPZ*RIP3Y)*DM4
522 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5)*TFPHI2
524 & ((CIPPZ*RIP3X-CIPPX*RIP3Z)*DM4
525 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5)*TFPHI2
527 & ((CIPPX*RIP3Y-CIPPY*RIP3X)*DM4
528 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5)*TFPHI2
529 C FOURTH ATOM BY PHI1
530 TDX(4)=(GIX*DM1-RIPPX*DM3)*TFPHI1
531 TDY(4)=(GIY*DM1-RIPPY*DM3)*TFPHI1
532 TDZ(4)=(GIZ*DM1-RIPPZ*DM3)*TFPHI1
533 C FOURTH ATOM BY PHI2
535 & ((-GIPX+RIP3Y*RIPZ-RIP3Z*RIPY)*DM4
536 & -( GIPY*RIPZ-RIPY*GIPZ)*DM5
537 & + RIP3X*DM6)*TFPHI2
539 & ((-GIPY+RIP3Z*RIPX-RIP3X*RIPZ)*DM4
540 & -( GIPZ*RIPX-RIPZ*GIPX)*DM5
541 & + RIP3Y*DM6)*TFPHI2
543 & ((-GIPZ+RIP3X*RIPY-RIP3Y*RIPX)*DM4
544 & -( GIPX*RIPY-RIPX*GIPY)*DM5
545 & + RIP3Z*DM6)*TFPHI2
547 TDX(5)=(GIPX*DM4-RIP3X*DM6)*TFPHI2
548 TDY(5)=(GIPY*DM4-RIP3Y*DM6)*TFPHI2
549 TDZ(5)=(GIPZ*DM4-RIP3Z*DM6)*TFPHI2
550 C END OF FORCE DIRECTION
553 gdfat(1,IATOM(II))=gdfat(1,IATOM(II))+TDX(II)
554 gdfat(2,IATOM(II))=gdfat(2,IATOM(II))+TDY(II)
555 gdfat(3,IATOM(II))=gdfat(3,IATOM(II))+TDZ(II)
558 enephi = enephi + ephi
559 c end of single assignment statement
561 C END OF PHI RESTRAINT
563 C START OF THETA ANGLE
568 iatom(iii)=ithelis(iii,i)+ishiftca
572 C ANGLE VECTOR CALCULTION
573 RIX=C(1,IATOM(2))-C(1,IATOM(1))
574 RIY=C(2,IATOM(2))-C(2,IATOM(1))
575 RIZ=C(3,IATOM(2))-C(3,IATOM(1))
577 RIPX=C(1,IATOM(3))-C(1,IATOM(2))
578 RIPY=C(2,IATOM(3))-C(2,IATOM(2))
579 RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
581 RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
582 RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
583 RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
585 RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
586 RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
587 RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
589 GIX=RIY*RIPZ-RIZ*RIPY
590 GIY=RIZ*RIPX-RIX*RIPZ
591 GIZ=RIX*RIPY-RIY*RIPX
593 GIPX=RIPY*RIPPZ-RIPZ*RIPPY
594 GIPY=RIPZ*RIPPX-RIPX*RIPPZ
595 GIPZ=RIPX*RIPPY-RIPY*RIPPX
597 GIPPX=RIPPY*RIP3Z-RIPPZ*RIP3Y
598 GIPPY=RIPPZ*RIP3X-RIPPX*RIP3Z
599 GIPPZ=RIPPX*RIP3Y-RIPPY*RIP3X
601 CIPX=C(1,IATOM(3))-C(1,IATOM(1))
602 CIPY=C(2,IATOM(3))-C(2,IATOM(1))
603 CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
605 CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
606 CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
607 CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
609 CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
610 CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
611 CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
613 DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
614 DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
615 DGIPP=SQRT(GIPPX*GIPPX+GIPPY*GIPPY+GIPPZ*GIPPZ)
616 DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
617 DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
618 C END OF ANGLE VECTOR CALCULTION
620 TDOT=GIX*GIPX+GIY*GIPY+GIZ*GIPZ
621 ATHE(1)=TDOT/(DGI*DGIP)
622 TDOT=GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ
623 ATHE(2)=TDOT/(DGIP*DGIPP)
632 ddth1=athe(1)-fthe1(i,j) !cos(the1)-cos(the1_ref)
633 ddth2=athe(2)-fthe2(i,j) !cos(the2)-cos(the2_ref)
634 dtmp= (ddth1**2+ddth2**2)/cwidth2
635 if ( dtmp .ge. 15.0d0) then
638 c th_tmp = dfaexp ( idint(dtmp*1000)+1 )
642 ethe=ethe+sccthe(i,j)*th_tmp
644 tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1)
645 tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2)
647 C write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
648 C & athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
651 ethe=-ethe/scc*the_inc*wwangle
652 tfthe1=tfthe1/scc*the_inc*wwangle
653 tfthe2=tfthe2/scc*the_inc*wwangle
655 IF (ABS(ETHE).LT.TENM20) THEN
658 IF (ABS(TFTHE1).LT.TENM20) THEN
661 IF (ABS(TFTHE2).LT.TENM20) THEN
670 DM2=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI**3*DGIP)
671 DM3=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI*DGIP**3)
673 DM4=1.0d0/(DGIP*DGIPP)
674 DM5=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP**3*DGIPP)
675 DM6=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP*DGIPP**3)
677 C FIRST ATOM BY THETA1
678 TDX(1)=((RIPZ*GIPY-RIPY*GIPZ)*DM1
679 & -(GIY*RIPZ-GIZ*RIPY)*DM2)*TFTHE1
680 TDY(1)=((-RIPZ*GIPX+RIPX*GIPZ)*DM1
681 & -(-GIX*RIPZ+GIZ*RIPX)*DM2)*TFTHE1
682 TDZ(1)=((RIPY*GIPX-RIPX*GIPY)*DM1
683 & -(GIX*RIPY-GIY*RIPX)*DM2)*TFTHE1
684 C SECOND ATOM BY THETA1
685 TDX(2)=((CIPY*GIPZ-CIPZ*GIPY-RIPPY*GIZ+RIPPZ*GIY)*DM1
686 & -(CIPY*GIZ-CIPZ*GIY)*DM2
687 & +(RIPPY*GIPZ-RIPPZ*GIPY)*DM3)*TFTHE1
688 TDY(2)=((CIPZ*GIPX-CIPX*GIPZ-RIPPZ*GIX+RIPPX*GIZ)*DM1
689 & -(CIPZ*GIX-CIPX*GIZ)*DM2
690 & +(RIPPZ*GIPX-RIPPX*GIPZ)*DM3)*TFTHE1
691 TDZ(2)=((CIPX*GIPY-CIPY*GIPX-RIPPX*GIY+RIPPY*GIX)*DM1
692 & -(CIPX*GIY-CIPY*GIX)*DM2
693 & +(RIPPX*GIPY-RIPPY*GIPX)*DM3)*TFTHE1
694 C SECOND ATOM BY THETA2
696 & ((RIPPZ*GIPPY-RIPPY*GIPPZ)*DM4
697 & -(GIPY*RIPPZ-GIPZ*RIPPY)*DM5)*TFTHE2
699 & ((-RIPPZ*GIPPX+RIPPX*GIPPZ)*DM4
700 & -(-GIPX*RIPPZ+GIPZ*RIPPX)*DM5)*TFTHE2
702 & ((RIPPY*GIPPX-RIPPX*GIPPY)*DM4
703 & -(GIPX*RIPPY-GIPY*RIPPX)*DM5)*TFTHE2
704 C THIRD ATOM BY THETA1
705 TDX(3)=((GIPY*RIZ-GIPZ*RIY-GIY*CIPPZ+GIZ*CIPPY)*DM1
706 & -(GIY*RIZ-GIZ*RIY)*DM2
707 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM3) *TFTHE1
708 TDY(3)=((GIPZ*RIX-GIPX*RIZ-GIZ*CIPPX+GIX*CIPPZ)*DM1
709 & -(GIZ*RIX-GIX*RIZ)*DM2
710 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM3) *TFTHE1
711 TDZ(3)=((GIPX*RIY-GIPY*RIX-GIX*CIPPY+GIY*CIPPX)*DM1
712 & -(GIX*RIY-GIY*RIX)*DM2
713 & -(CIPPX*GIPY-CIPPY*GIPX)*DM3) *TFTHE1
714 C THIRD ATOM BY THETA2
716 & ((CIPPY*GIPPZ-CIPPZ*GIPPY-RIP3Y*GIPZ+RIP3Z*GIPY)*DM4
717 & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5
718 & +(RIP3Y*GIPpZ-RIP3Z*GIPpY)*DM6) *TFTHE2
720 & ((CIPPZ*GIPPX-CIPPX*GIPPZ-RIP3Z*GIPX+RIP3X*GIPZ)*DM4
721 & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5
722 & +(RIP3Z*GIPpX-RIP3X*GIPpZ)*DM6) *TFTHE2
724 & ((CIPPX*GIPPY-CIPPY*GIPPX-RIP3X*GIPY+RIP3Y*GIPX)*DM4
725 & -(CIPPX*GIPY-CIPPY*GIPX)*DM5
726 & +(RIP3X*GIPpY-RIP3Y*GIPpX)*DM6) *TFTHE2
727 C FOURTH ATOM BY THETA1
728 TDX(4)=-((GIZ*RIPY-GIY*RIPZ)*DM1
729 & -(GIPZ*RIPY-GIPY*RIPZ)*DM3) *TFTHE1
730 TDY(4)=-((GIX*RIPZ-GIZ*RIPX)*DM1
731 & -(GIPX*RIPZ-GIPZ*RIPX)*DM3) *TFTHE1
732 TDZ(4)=-((GIY*RIPX-GIX*RIPY)*DM1
733 & -(GIPY*RIPX-GIPX*RIPY)*DM3) *TFTHE1
734 C FOURTH ATOM BY THETA2
736 & ((GIPPY*RIPZ-GIPPZ*RIPY-GIPY*CIP3Z+GIPZ*CIP3Y)*DM4
737 & -(GIPY*RIPZ-GIPZ*RIPY)*DM5
738 & -(CIP3Y*GIPPZ-CIP3Z*GIPPY)*DM6)*TFTHE2
740 & ((GIPPZ*RIPX-GIPPX*RIPZ-GIPZ*CIP3X+GIPX*CIP3Z)*DM4
741 & -(GIPZ*RIPX-GIPX*RIPZ)*DM5
742 & -(CIP3Z*GIPPX-CIP3X*GIPPZ)*DM6)*TFTHE2
744 & ((GIPPX*RIPY-GIPPY*RIPX-GIPX*CIP3Y+GIPY*CIP3X)*DM4
745 & -(GIPX*RIPY-GIPY*RIPX)*DM5
746 & -(CIP3X*GIPPY-CIP3Y*GIPPX)*DM6)*TFTHE2
747 C FIFTH ATOM BY THETA2
748 TDX(5)=-((GIPZ*RIPPY-GIPY*RIPPZ)*DM4
749 & -(GIPPZ*RIPPY-GIPPY*RIPPZ)*DM6)*TFTHE2
750 TDY(5)=-((GIPX*RIPPZ-GIPZ*RIPPX)*DM4
751 & -(GIPPX*RIPPZ-GIPPZ*RIPPX)*DM6)*TFTHE2
752 TDZ(5)=-((GIPY*RIPPX-GIPX*RIPPY)*DM4
753 & -(GIPPY*RIPPX-GIPPX*RIPPY)*DM6)*TFTHE2
754 C !! END OF FORCE DIRECTION!!!!
756 gdfat(1,iatom(II))=gdfat(1,iatom(II))+TDX(II)
757 gdfat(2,iatom(II))=gdfat(2,iatom(II))+TDY(II)
758 gdfat(3,iatom(II))=gdfat(3,iatom(II))+TDZ(II)
761 enethe = enethe + ethe
764 edfator = enephi + enethe
769 subroutine edfan(edfanei)
770 C DFA neighboring CA restraint
771 implicit real*8 (a-h,o-z)
773 include 'COMMON.CHAIN'
774 include 'COMMON.DERIV'
778 integer kshnum, n1atom
780 double precision enenei,tmp_n
781 double precision pai,hpai
782 double precision jix,jiy,jiz,ndiff,snorm_nei
783 double precision t2dx(maxres),t2dy(maxres),t2dz(maxres)
784 double precision dr,dr2,half,ntmp,dtmp
786 parameter(dr=0.25d0,dr2=0.50d0,half=0.50d0)
787 parameter(pai=3.14159265358979323846D0)
788 parameter(hpai=1.5707963267948966D0)
789 parameter(snorm_nei=0.886226925452758D0)
795 c print*, 's1:', s1(:)
796 c print*, 's2:', s2(:)
801 n1atom=ineilis(i)+ishiftca
802 C write(*,*) 'kshnum,n1atom:', kshnum, n1atom
815 do j = ishiftca+1, ilastca
817 if (n1atom.eq.j) cycle
819 jix=c(1,j)-c(1,n1atom)
820 jiy=c(2,j)-c(2,n1atom)
821 jiz=c(3,j)-c(3,n1atom)
822 dist=sqrt(jix*jix+jiy*jiy+jiz*jiz)
824 c write(*,*) n1atom, j, dist
827 if (dist.lt.s1(kshnum).and.
828 & dist.gt.s2(kshnum-1)) then
832 c write(*,*) 'case1:',tmp_n
841 elseif(dist.ge.s1(kshnum).and.
842 & dist.le.s2(kshnum)) then
844 dnei=(dist-s1(kshnum))/dr2*pai
845 tmp_n=tmp_n + half*(1+cos(dnei))
846 c write(*,*) 'case2:',tmp_n
847 ftmp=-pai*sin(dnei)/dr2/dist/2.0d0
857 elseif(dist.ge.s1(kshnum-1).and.
858 & dist.le.s2(kshnum-1)) then
859 dnei=(dist-s1(kshnum-1))/dr2*pai
860 tmp_n=tmp_n + 1.0d0 - half*(1+cos(dnei))
861 c write(*,*) 'case3:',tmp_n
862 ftmp = hpai*sin(dnei)/dr2/dist
874 elseif(kshnum.eq.1) then
876 if(dist.lt.s1(kshnum))then
879 c write(*,*) 'case4:',tmp_n
887 elseif(dist.ge.s1(kshnum).and.
888 & dist.le.s2(kshnum))then
890 dnei=(dist-s1(kshnum))/dr2*pai
891 tmp_n=tmp_n + half*(1+cos(dnei))
892 c write(*,*) 'case5:',tmp_n
893 ftmp = -hpai*sin(dnei)/dr2/dist
914 ndiff = tmp_n-fnei(i,imin)
917 if (dtmp.ge.15.0d0) then
920 c ntmp = dfaexp( idint(dtmp*1000) + 1 )
924 enei=enei+sccnei(i,imin)*ntmp
926 & sccnei(i,imin)*ntmp*ndiff*2.0d0
927 scc=scc+sccnei(i,imin)
929 c write(*,'(a,1x,2i8,f12.7,i8,3f12.7)')'NEI:',i,imin,tmp_n,
930 c & fnei(i,imin),sccnei(i,imin),enei,scc
933 enei=-enei/scc*snorm_nei*nei_inc*wwnei
934 tmp_fnei=tmp_fnei/scc*snorm_nei*nei_inc*wwnei
936 c if (abs(enei).lt.1.0d-20)then
939 c if (abs(tmp_fnei).lt.1.0d-20) then
948 do j=ishiftca+1,ilastca
949 t2dx(j)=t2dx(j)*tmp_fnei
950 t2dy(j)=t2dy(j)*tmp_fnei
951 t2dz(j)=t2dz(j)*tmp_fnei
954 gdfan(1,n1atom)=gdfan(1,n1atom)+t1dx
955 gdfan(2,n1atom)=gdfan(2,n1atom)+t1dy
956 gdfan(3,n1atom)=gdfan(3,n1atom)+t1dz
958 do j=ishiftca+1,ilastca
959 gdfan(1,j)=gdfan(1,j)+t2dx(j)
960 gdfan(2,j)=gdfan(2,j)+t2dy(j)
961 gdfan(3,j)=gdfan(3,j)+t2dz(j)
974 subroutine edfab(edfabeta)
976 implicit real*8 (a-h,o-z)
979 include 'COMMON.CHAIN'
980 include 'COMMON.DERIV'
984 parameter(PAI=3.14159265358979323846D0)
985 parameter (maxca=800)
987 real*8 bx(maxres),by(maxres),bz(maxres)
988 real*8 vbet(maxres,maxres)
989 real*8 shetfx(maxres),shetfy(maxres),shetfz(maxres)
990 real*8 shefx(maxres,12),shefy(maxres,12),shefz(maxres,12)
991 real*8 vbeta,vbetp,vbetm
992 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
994 real*8 dp45,dm45,w_beta
996 real*8 cph(maxca),cth(maxca)
997 real*8 atx(maxca),aty(maxca),atz(maxca)
998 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
999 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1000 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1002 real*8 astx(maxca),asty(maxca),astz(maxca)
1003 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1004 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1005 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1007 real*8 atxnum(maxca),atynum(maxca),atznum(maxca),
1008 & astxnum(maxca),astynum(maxca),astznum(maxca),
1009 & atmxnum(maxca),atmynum(maxca),atmznum(maxca),
1010 & astmxnum(maxca),astmynum(maxca),astmznum(maxca),
1011 & atmmxnum(maxca),atmmynum(maxca),atmmznum(maxca),
1012 & astmmxnum(maxca),astmmynum(maxca),astmmznum(maxca),
1013 & atm3xnum(maxca),atm3ynum(maxca),atm3znum(maxca),
1014 & astm3xnum(maxca),astm3ynum(maxca),astm3znum(maxca),
1015 & cth_orig(maxca),sth_orig(maxca)
1017 common /sheca/ bx,by,bz
1018 common /shee/ vbeta,vbet,vbetp,vbetm
1019 common /shetf/ shetfx,shetfy,shetfz
1020 common /shef/ shefx, shefy, shefz
1021 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
1022 & c00,s00,ulnex,dnex
1023 common /sheconst/ dp45,dm45,w_beta
1025 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1026 $ atmmz,atm3x,atm3y,atm3z
1027 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1028 $ astmmz,astm3x,astm3y,astm3z
1030 common /coscos/ cph,cth
1033 C End of sheet variables
1036 double precision enebet
1039 c bx=0.0d0;by=0.0d0;bz=0.0d0
1040 c shetfx=0.0d0;shetfy=0.0d0;shetfz=0.0d0
1044 do i=ishiftca+1,ilastca
1045 bx(i-ishiftca)=c(1,i)
1046 by(i-ishiftca)=c(2,i)
1047 bz(i-ishiftca)=c(3,i)
1050 c do i=1,ilastca-ishiftca
1051 c read(99,*) bx(i),by(i),bz(i)
1059 ULNEX=COS(60.0D0/180.0D0*PAI)
1066 C00=COS((1.0D0+10.0D0/180.0D0)*PAI)
1067 S00=SIN((1.0D0+10.0D0/180.0D0)*PAI)
1073 C END OF INITIALIZATION
1075 nca=ilastca-ishiftca
1077 call angvectors(nca)
1078 call sheetforce(nca,wshet)
1080 c end of sheet energy and force
1083 shetfx(j)=shetfx(j)*beta_inc
1084 shetfy(j)=shetfy(j)*beta_inc
1085 shetfz(j)=shetfz(j)*beta_inc
1086 c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
1089 vbeta=vbeta*beta_inc
1094 gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
1095 gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
1096 gdfab(3,j+ishiftca)=gdfab(3,j+ishiftca)-shetfz(j)
1101 write(*,'(5x,i5,10x,3f10.5)') j,bx(j),by(j),bz(j)
1115 call angvectors(nca)
1117 call angvectors(nca)
1118 atxnum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1119 astxnum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1121 atmxnum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1122 astmxnum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1125 atmmxnum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1126 astmmxnum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1129 atm3xnum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1130 astm3xnum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1134 call angvectors(nca)
1136 call angvectors(nca)
1138 atynum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1139 astynum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1141 atmynum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1142 astmynum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1145 atmmynum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1146 astmmynum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1149 atm3ynum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1150 astm3ynum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1154 call angvectors(nca)
1156 call angvectors(nca)
1159 atznum(j)=0.5*(cth(j)-cth_orig(j))/dinc
1160 astznum(j)=0.5*(sth(j)-sth_orig(j))/dinc
1162 atmznum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
1163 astmznum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
1166 atmmznum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
1167 astmmznum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
1170 atm3znum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
1171 astm3znum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
1177 write (*,'(2i5,a2,6f10.5)')
1178 & i,1,"x",atxnum(i),atx(i),atxnum(i)/atx(i),
1179 & astxnum(i),astx(i),astxnum(i)/astx(i),
1180 & i,1,"y",atynum(i),aty(i),atynum(i)/aty(i),
1181 & astynum(i),asty(i),astynum(i)/asty(i),
1182 & i,1,"z",atznum(i),atz(i),atznum(i)/atz(i),
1183 & astznum(i),astz(i),astznum(i)/astz(i),
1184 & i,2,"x",atmxnum(i),atmx(i),atmxnum(i)/atmx(i),
1185 & astmxnum(i),astmx(i),astmxnum(i)/astmx(i),
1186 & i,2,"y",atmynum(i),atmy(i),atmynum(i)/atmy(i),
1187 & astmynum(i),astmy(i),astmynum(i)/astmy(i),
1188 & i,2,"z",atmznum(i),atmz(i),atmznum(i)/atmz(i),
1189 & astmznum(i),astmz(i),astmznum(i)/astmz(i),
1190 & i,3,"x",atmmxnum(i),atmmx(i),atmmxnum(i)/atmmx(i),
1191 & astmmxnum(i),astmmx(i),astmmxnum(i)/astmmx(i),
1192 & i,3,"y",atmmynum(i),atmmy(i),atmmynum(i)/atmmy(i),
1193 & astmmynum(i),astmmy(i),astmmynum(i)/astmmy(i),
1194 & i,3,"z",atmmznum(i),atmmz(i),atmmznum(i)/atmmz(i),
1195 & astmmznum(i),astmmz(i),astmmznum(i)/astmmz(i),
1196 & i,4,"x",atm3xnum(i),atm3x(i),atm3xnum(i)/atm3x(i),
1197 & astm3xnum(i),astm3x(i),astm3xnum(i)/astm3x(i),
1198 & i,4,"y",atm3ynum(i),atm3y(i),atm3ynum(i)/atm3y(i),
1199 & astm3ynum(i),astm3y(i),astm3ynum(i)/astm3y(i),
1200 & i,4,"z",atm3znum(i),atm3z(i),atm3znum(i)/atm3z(i),
1201 & astm3znum(i),astm3z(i),astm3znum(i)/astm3z(i),
1202 & i,0," ",cth_orig(i),sth_orig(i)
1212 call angvectors(nca)
1213 call sheetforce(nca,wshet)
1214 vbeta1=vbeta*beta_inc
1216 call angvectors(nca)
1217 call sheetforce(nca,wshet)
1218 vbeta2=vbeta*beta_inc
1219 gdfab(1,j)=(vbeta2-vbeta1)/dinc/2
1223 call angvectors(nca)
1224 call sheetforce(nca,wshet)
1225 vbeta1=vbeta*beta_inc
1227 call angvectors(nca)
1228 call sheetforce(nca,wshet)
1229 vbeta2=vbeta*beta_inc
1230 gdfab(2,j)=(vbeta2-vbeta1)/dinc/2
1234 call angvectors(nca)
1235 call sheetforce(nca,wshet)
1236 vbeta1=vbeta*beta_inc
1238 call angvectors(nca)
1239 call sheetforce(nca,wshet)
1240 vbeta2=vbeta*beta_inc
1241 gdfab(3,j)=(vbeta2-vbeta1)/dinc/2
1248 call angvectors(nca)
1249 call sheetforce(nca,wshet)
1251 shetfx(j)=shetfx(j)*beta_inc
1252 shetfy(j)=shetfy(j)*beta_inc
1253 shetfz(j)=shetfz(j)*beta_inc
1257 write(*,*) 'xyz analytical and numerical gradient'
1259 write(*,'(5x,i5,10x,6f10.5)') j,-shetfx(j),-shetfy(j),-shetfz(j)
1260 & ,(-gdfab(i,j),i=1,3)
1264 write(*,'(5x,i5,10x,3f10.2)') j,shetfx(j)/gdfab(1,j),
1265 & shetfy(j)/gdfab(2,j),
1266 & shetfz(j)/gdfab(3,j)
1274 C-------------------------------------------------------------------------------
1275 subroutine angvectors(nca)
1276 c implicit real*4(a-h,o-z)
1280 parameter(maxca=800)
1282 parameter(PAI=3.14159265358979323846D0,zero=0.0d0)
1284 real*8 bx(maxca),by(maxca),bz(maxca)
1285 real*8 dis(maxca,maxca)
1286 real*8 apx(maxca),apy(maxca),apz(maxca)
1287 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
1288 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
1289 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
1290 real*8 atx(maxca),aty(maxca),atz(maxca)
1291 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
1292 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
1293 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
1294 real*8 astx(maxca),asty(maxca),astz(maxca)
1295 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
1296 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
1297 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
1299 real*8 cph(maxca),cth(maxca)
1302 integer i, ip, ipp, ip3, j
1303 real*8 rx(maxca, maxca), ry(maxca, maxca), rz(maxca, maxca)
1304 real*8 rix, riy, riz, ripx, ripy, ripz, rippx, rippy, rippz
1305 real*8 gix, giy, giz, gipx, gipy, gipz, gippx, gippy, gippz
1306 real*8 cix, ciy, ciz, cipx, cipy, cipz
1307 real*8 gpcrp_x, gpcrp_y, gpcrp_z, d_gpcrp, gpcrp__g
1308 real*8 d10, d11, d12, d13, d20, d21, d22, d23, d24
1309 real*8 d30, d31, d32, d33, d34, d35, d40, d41, d42, d43
1310 real*8 d_gcr, d_gcr3, d_gmcrim,d_gmcrim3,dgmmcrimm,d_gmmcrimm3
1311 real*8 dg, dg3, dg30, dgm, dgm3, dgmm, dgmm3, dgp, dri
1312 real*8 dri3, drim, drim3, drimm, drip, dripp, g3gmm, g3rim
1313 real*8 g3x, g3y, g3z, d_gmmcrimm, g3rim_,gcr__gm
1314 real*8 gcr_x,gcr_y,gcr_z,ggm,ggp,gmcrim__gmm
1315 real*8 gmcrim_x,gmcrim_y,gmcrim_z,gmmcrimm__gmmm
1316 real*8 gmmcrimm_x,gmmcrimm_y,gmmcrimm_z,gmmgm,gmmr
1317 real*8 gmmx,gmmy,gmmz,gmrp,gmx,gmy,gmz,gpx,gpy,gpz
1318 real*8 grpp,gx,gy,gz
1319 real*8 rim3x,rim3y,rim3z,rimmx,rimmy,rimmz,rimx,rimy,rimz
1320 real*8 sd10,sd11,sd20,sd21,sd22,sd30,sd31,sd32,sd40,sd41
1321 integer inb,nmax,iselect
1323 common /sheca/ bx,by,bz
1324 common /difvec/ rx, ry, rz
1325 common /ulang/ ulcos
1326 common /phys1/ inb,nmax,iselect
1329 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
1330 & apmmz,apm3x,apm3y,apm3z
1331 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
1332 & atmmz,atm3x,atm3y,atm3z
1333 common /coscos/ cph,cth
1334 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
1335 & astmmz,astm3x,astm3y,astm3z
1337 C-------------------------------------------------------------------------------
1338 c write(*,*) 'inside angvectors'
1343 cph=zero; cth=zero; sth=zero
1344 apx=zero;apy=zero;apz=zero;apmx=zero;apmy=zero;apmz=zero
1345 apmmx=zero;apmmy=zero;apmmz=zero;apm3x=zero;apm3y=zero;apm3z=zero
1346 atx=zero;aty=zero;atz=zero;atmx=zero;atmy=zero;atmz=zero
1347 atmmx=zero;atmmy=zero;atmmz=zero;atm3x=zero;atm3y=zero;atm3z=zero
1348 astx=zero;asty=zero;astz=zero;astmx=zero;astmy=zero;astmz=zero
1349 astmmx=zero;astmmy=zero;astmmz=zero;astm3x=zero;astm3y=zero
1352 C r[x,y,z] calc and distance calculation
1353 rx=zero;ry=zero;rz=zero
1360 dis(i,j)=sqrt(rx(i,j)**2+ry(i,j)**2+rz(i,j)**2)
1361 c write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
1362 c write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
1363 c write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
1364 c write(*,*) 'dis(i,j):',i,j,dis(i,j)
1367 c end of r[x,y,z] calc
1373 if(dis(i,ip).ge.1.0e-8.and.dis(ip,ipp).ge.1.0e-8) then
1374 ulcos(i)=rx(i,ip)*rx(ip,ipp)+ry(i,ip)*ry(ip,ipp)
1375 $ +rz(i,ip)*rz(ip,ipp)
1376 ulcos(i)=ulcos(i)/(dis(i,ip)*dis(ip,ipp))
1379 c end of virtual bond angle
1380 c write(*,*) 'inside angvectors1'
1392 rippx=bx(ip3)-bx(ipp)
1393 rippy=by(ip3)-by(ipp)
1394 rippz=bz(ip3)-bz(ipp)
1396 gx=riy*ripz-riz*ripy
1397 gy=riz*ripx-rix*ripz
1398 gz=rix*ripy-riy*ripx
1399 gpx=ripy*rippz-ripz*rippy
1400 gpy=ripz*rippx-ripx*rippz
1401 gpz=ripx*rippy-ripy*rippx
1402 gpcrp_x=gpy*ripz-gpz*ripy
1403 gpcrp_y=gpz*ripx-gpx*ripz
1404 gpcrp_z=gpx*ripy-gpy*ripx
1405 d_gpcrp=sqrt(gpcrp_x**2+gpcrp_y**2+gpcrp_z**2)
1406 gpcrp__g=gx*gpy*ripz+gpx*ripy*gz+ripx*gpz*gy
1407 & -gz*gpy*ripx-gpz*ripy*gx-ripz*gpx*gy
1413 gmx=rimy*riz-rimz*riy
1414 gmy=rimz*rix-rimx*riz
1415 gmz=rimx*riy-rimy*rix
1416 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1418 ggm=gmx*gx+gmy*gy+gmz*gz
1419 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1425 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1427 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1428 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1430 c write(*,*) 'inside angvectors2'
1432 rimmx=bx(i-1)-bx(i-2)
1433 rimmy=by(i-1)-by(i-2)
1434 rimmz=bz(i-1)-bz(i-2)
1436 gmmx=rimmy*rimz-rimmz*rimy
1437 gmmy=rimmz*rimx-rimmx*rimz
1438 gmmz=rimmx*rimy-rimmy*rimx
1439 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1441 gmmgm=gmmx*gmx+gmmy*gmy+gmmz*gmz
1442 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1443 gmcrim_x=gmy*rimz-gmz*rimy
1444 gmcrim_y=gmz*rimx-gmx*rimz
1445 gmcrim_z=gmx*rimy-gmy*rimx
1446 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1447 d_gmcrim3=d_gmcrim**3
1448 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1449 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1453 rim3x=bx(i-2)-bx(i-3)
1454 rim3y=by(i-2)-by(i-3)
1455 rim3z=bz(i-2)-bz(i-3)
1456 g3x=rim3y*rimmz-rim3z*rimmy
1457 g3y=rim3z*rimmx-rim3x*rimmz
1458 g3z=rim3x*rimmy-rim3y*rimmx
1459 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1460 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1461 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1462 cc**********************************************************************
1463 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1464 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1465 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1466 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1467 d_gmmcrimm3=d_gmmcrimm**3
1468 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1469 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1476 dg=sqrt(gx**2+gy**2+gz**2)
1477 dgp=sqrt(gpx**2+gpy**2+gpz**2)
1480 ggp=gx*gpx+gy*gpy+gz*gpz
1481 grpp=gx*rippx+gy*rippy+gz*rippz
1483 if(dg.gt.0.0D0.and.dripp.gt.0.0D0.and.dgp.gt.0.0D0
1484 & .and.d_gpcrp.gt.0.0D0) then
1485 cph(i)=grpp/dg/dripp
1487 sth(i)=gpcrp__g/d_gpcrp/dg
1495 c write(*,*) 'inside angvectors3'
1497 if(dgp.gt.0.0D0.and.dg3.gt.0.0D0
1498 & .and.dripp.gt.0.0D0.and.d_gpcrp.gt.0.0D0) then
1501 d12=1.0D0/(dg*dripp)
1502 d13=grpp/(dg3*dripp)
1503 sd10=1.0D0/(d_gpcrp*dg)
1504 sd11=gpcrp__g/(d_gpcrp*dg3)
1514 atx(i)=(ripz*gpy-ripy*gpz)*d10
1515 & -(gy*ripz-gz*ripy)*d11
1516 aty(i)=(ripx*gpz-ripz*gpx)*d10
1517 & -(gz*ripx-gx*ripz)*d11
1518 atz(i)=(ripy*gpx-ripx*gpy)*d10
1519 & -(gx*ripy-gy*ripx)*d11
1520 astx(i)=sd10*(-gpx*ripy**2+ripx*gpz*ripz
1521 & +ripy*gpy*ripx-gpx*ripz**2)
1522 & -sd11*(gy*ripz-gz*ripy)
1523 asty(i)=sd10*(-gpy*ripz**2+gpx*ripy*ripx
1524 & -gpy*ripx**2+gpz*ripy*ripz)
1525 & -sd11*(-gx*ripz+gz*ripx)
1526 astz(i)=sd10*(ripy*gpy*ripz-gpz*ripx**2
1527 & -gpz*ripy**2+ripz*gpx*ripx)
1528 & -sd11*(gx*ripy-gy*ripx)
1529 apx(i)=(ripz*rippy-ripy*rippz)*d12
1530 & -(gy*ripz-gz*ripy)*d13
1531 apy(i)=(ripx*rippz-ripz*rippx)*d12
1532 & -(gz*ripx-gx*ripz)*d13
1533 apz(i)=(ripy*rippx-ripx*rippy)*d12
1534 & -(gx*ripy-gy*ripx)*d13
1546 if(dgm3.gt.0.0D0.and.dg3.gt.0.0D0.and.drip.gt.0.0D0
1547 & .and.d_gcr3.gt.0.0D0) then
1551 d23=1.0D0/(dgm*drip)
1552 d24=gmrp/(dgm3*drip)
1553 sd20=1.0D0/(d_gcr*dgm)
1554 sd21=gcr__gm/(d_gcr3*dgm)
1555 sd22=gcr__gm/(d_gcr*dgm3)
1566 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1567 & -(ciy*gmz-ciz*gmy)*d21
1568 & +(ripy*gz-ripz*gy)*d22
1569 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1570 & -(ciz*gmx-cix*gmz)*d21
1571 & +(ripz*gx-ripx*gz)*d22
1572 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1573 & -(cix*gmy-ciy*gmx)*d21
1574 & +(ripx*gy-ripy*gx)*d22
1575 cc**********************************************************************
1576 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1577 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1578 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1579 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1580 & +gcr_z*(-ripz*rix+gy))
1581 & -sd22*(-gmy*ciz+gmz*ciy)
1583 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1584 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1586 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1587 & -gcr_z*(ripz*riy+gx))
1588 & -sd22*(gmx*ciz-gmz*cix)
1590 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1591 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1593 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1594 & +gcr_z*(ripy*riy+ripx*rix))
1595 & -sd22*(-gmx*ciy+gmy*cix)
1596 cc**********************************************************************
1597 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1598 & -(ciy*gmz-ciz*gmy)*d24
1599 apmy(i)=(ciz*ripx-ripz*cix)*d23
1600 & -(ciz*gmx-cix*gmz)*d24
1601 apmz(i)=(cix*ripy-ripx*ciy)*d23
1602 & -(cix*gmy-ciy*gmx)*d24
1606 if(dgm3.gt.0.0D0.and.dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1607 & .and.d_gmcrim3.gt.0.0D0) then
1608 d30=1.0D0/(dgm*dgmm)
1609 d31=gmmgm/(dgm3*dgmm)
1610 d32=gmmgm/(dgm*dgmm3)
1611 d33=1.0D0/(dgmm*dri)
1612 d34=gmmr/(dgmm3*dri)
1613 d35=gmmr/(dgmm*dri3)
1614 sd30=1.0D0/(d_gmcrim*dgmm)
1615 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1616 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1629 c write(*,*) 'inside angvectors4'
1631 cc**********************************************************************
1632 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1633 & -(ciy*gmz-ciz*gmy)*d31
1634 & -(gmmy*rimmz-gmmz*rimmy)*d32
1635 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1636 & -(ciz*gmx-cix*gmz)*d31
1637 & -(gmmz*rimmx-gmmx*rimmz)*d32
1638 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1639 & -(cix*gmy-ciy*gmx)*d31
1640 & -(gmmx*rimmy-gmmy*rimmx)*d32
1641 cc**********************************************************************
1642 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1643 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1644 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1645 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1646 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1647 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1648 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1650 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1651 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1652 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1653 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1654 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1655 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1656 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1658 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1659 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1660 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1661 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1662 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1663 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1664 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1665 c**********************************************************************
1666 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1667 & -(gmmy*rimmz-gmmz*rimmy)*d34
1669 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1670 & -(gmmz*rimmx-gmmx*rimmz)*d34
1672 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1673 & -(gmmx*rimmy-gmmy*rimmx)*d34
1678 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1679 & .and.drim3.gt.0.0D0
1680 & .and.d_gmmcrimm3.gt.0.0D0) then
1681 d40=1.0D0/(dg30*dgmm)
1682 d41=g3gmm/(dg30*dgmm3)
1683 d42=1.0D0/(dg30*drim)
1684 d43=g3rim_/(dg30*drim3)
1685 sd40=1.0D0/(dg30*d_gmmcrimm)
1686 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1695 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1696 & -(gmmy*rimmz-gmmz*rimmy)*d41
1697 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1698 & -(gmmz*rimmx-gmmx*rimmz)*d41
1699 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1700 & -(gmmx*rimmy-gmmy*rimmx)*d41
1701 cc**********************************************************************
1702 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1703 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1704 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1705 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1707 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1708 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1709 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1710 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmy)
1712 c & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1714 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1715 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1716 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1717 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1718 c**********************************************************************
1719 apm3x(i)=g3x*d42-rimx*d43
1720 apm3y(i)=g3y*d42-rimy*d43
1721 apm3z(i)=g3z*d42-rimz*d43
1724 c*******************************************************************************
1726 c write(*,*) 'inside angvectors5'
1733 rimmx=bx(i-1)-bx(i-2)
1734 rimmy=by(i-1)-by(i-2)
1735 rimmz=bz(i-1)-bz(i-2)
1736 rim3x=bx(i-2)-bx(i-3)
1737 rim3y=by(i-2)-by(i-3)
1738 rim3z=bz(i-2)-bz(i-3)
1739 gmmx=rimmy*rimz-rimmz*rimy
1740 gmmy=rimmz*rimx-rimmx*rimz
1741 gmmz=rimmx*rimy-rimmy*rimx
1742 g3x=rim3y*rimmz-rim3z*rimmy
1743 g3y=rim3z*rimmx-rim3x*rimmz
1744 g3z=rim3x*rimmy-rim3y*rimmx
1746 dg30=sqrt(g3x**2+g3y**2+g3z**2)
1747 g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
1748 dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
1753 g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
1754 cc**********************************************************************
1755 gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
1756 gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
1757 gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
1758 d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
1759 d_gmmcrimm3=d_gmmcrimm**3
1760 gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
1761 & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
1763 if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
1764 & .and.drim3.gt.0.0D0
1765 & .and.d_gmmcrimm3.gt.0.0D0) then
1766 d40=1.0D0/(dg30*dgmm)
1767 d41=g3gmm/(dg30*dgmm3)
1768 d42=1.0D0/(dg30*drim)
1769 d43=g3rim_/(dg30*drim3)
1770 sd40=1.0D0/(dg30*d_gmmcrimm)
1771 sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
1780 atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
1781 & -(gmmy*rimmz-gmmz*rimmy)*d41
1782 atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
1783 & -(gmmz*rimmx-gmmx*rimmz)*d41
1784 atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
1785 & -(gmmx*rimmy-gmmy*rimmx)*d41
1786 cc**********************************************************************
1787 astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
1788 & -g3z*rimmz*rimmx+rimmy**2*g3x)
1789 & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
1790 & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
1792 astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
1793 & -rimmx*rimmy*g3x+rimmz**2*g3y)
1794 & -sd41*(-gmmcrimm_x*rimmx*rimmy
1795 & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
1797 astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
1798 & +g3z*rimmx**2-rimmz*rimmy*g3y)
1799 & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
1800 & +gmmcrimm_z*(rimmy**2+rimmx**2))
1801 cc**********************************************************************
1802 apm3x(i)=g3x*d42-rimx*d43
1803 apm3y(i)=g3y*d42-rimy*d43
1804 apm3z(i)=g3z*d42-rimz*d43
1814 gmx=rimy*riz-rimz*riy
1815 gmy=rimz*rix-rimx*riz
1816 gmz=rimx*riy-rimy*rix
1817 dgm=sqrt(gmx**2+gmy**2+gmz**2)
1821 gmmgm=gmmx*gmx+gmmy*gmy+gmmz+gmz
1822 gmmr=gmmx*rix+gmmy*riy+gmmz*riz
1823 gmcrim_x=gmy*rimz-gmz*rimy
1824 gmcrim_y=gmz*rimx-gmx*rimz
1825 gmcrim_z=gmx*rimy-gmy*rimx
1826 d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
1827 d_gmcrim3=d_gmcrim**3
1828 gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
1829 & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
1831 if(dgm3.gt.0.0D0.and.
1832 & dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
1833 & .and.d_gmcrim3.gt.0.0D0) then
1834 d30=1.0D0/(dgm*dgmm)
1835 d31=gmmgm/(dgm3*dgmm)
1836 d32=gmmgm/(dgm*dgmm3)
1837 d33=1.0D0/(dgmm*dri)
1838 d34=gmmr/(dgmm3*dri)
1839 d35=gmmr/(dgmm*dri3)
1840 sd30=1.0D0/(d_gmcrim*dgmm)
1841 sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
1842 sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
1855 cc**********************************************************************
1856 atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
1857 & -(ciy*gmz-ciz*gmy)*d31
1858 & -(gmmy*rimmz-gmmz*rimmy)*d32
1859 atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
1860 & -(ciz*gmx-cix*gmz)*d31
1861 & -(gmmz*rimmx-gmmx*rimmz)*d32
1862 atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
1863 & -(cix*gmy-ciy*gmx)*d31
1864 & -(gmmx*rimmy-gmmy*rimmx)*d32
1865 cc**********************************************************************
1866 astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
1867 & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
1868 & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
1869 & -ciy*rimy*gmmx-rimz*gmx*rimmz)
1870 & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
1871 & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
1872 & -sd32*(gmmy*rimmz-rimmy*gmmz)
1874 astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
1875 & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
1876 & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
1877 & +gmz*rimy*rimmz-rimz*ciz*gmmy)
1878 & -sd31*(gmcrim_x*(cix*rimy-gmz)
1879 & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
1880 & -sd32*(-gmmx*rimmz+rimmx*gmmz)
1882 astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
1883 & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
1884 & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
1885 & +rimz*ciy*gmmy+rimz*gmx*rimmx)
1886 & -sd31*(gmcrim_x*(cix*rimz+gmy)
1887 & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
1888 & -sd32*(gmmx*rimmy-rimmx*gmmy)
1889 cc**********************************************************************
1890 apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
1891 & -(gmmy*rimmz-gmmz*rimmy)*d34
1893 apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
1894 & -(gmmz*rimmx-gmmx*rimmz)*d34
1896 apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
1897 & -(gmmx*rimmy-gmmy*rimmx)*d34
1901 c write(*,*) 'inside angvectors6'
1911 gx=riy*ripz-riz*ripy
1912 gy=riz*ripx-rix*ripz
1913 gz=rix*ripy-riy*ripx
1914 ggm=gmx*gx+gmy*gy+gmz*gz
1915 gmrp=gmx*ripx+gmy*ripy+gmz*ripz
1916 dg=sqrt(gx**2+gy**2+gz**2)
1922 d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
1924 gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
1925 & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
1926 if(dgm3.gt.0.0D0.and.
1927 & dg3.gt.0.0D0.and.drip.gt.0.0D0.and.d_gcr3.gt.0.0D0
1932 d23=1.0D0/(dgm*drip)
1933 d24=gmrp/(dgm3*drip)
1934 sd20=1.0D0/(d_gcr*dgm)
1935 sd21=gcr__gm/(d_gcr3*dgm)
1936 sd22=gcr__gm/(d_gcr*dgm3)
1947 atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
1948 & -(ciy*gmz-ciz*gmy)*d21
1949 & +(ripy*gz-ripz*gy)*d22
1950 atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
1951 & -(ciz*gmx-cix*gmz)*d21
1952 & +(ripz*gx-ripx*gz)*d22
1953 atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
1954 & -(cix*gmy-ciy*gmx)*d21
1955 & +(ripx*gy-ripy*gx)*d22
1956 cc**********************************************************************
1957 astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
1958 & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
1959 & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
1960 & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
1961 & +gcr_z*(-ripz*rix+gy))
1962 & -sd22*(-gmy*ciz+gmz*ciy)
1964 astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
1965 & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
1967 & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
1968 & -gcr_z*(ripz*riy+gx))
1969 & -sd22*(gmx*ciz-gmz*cix)
1971 astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
1972 & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
1974 & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
1975 & +gcr_z*(ripy*riy+ripx*rix))
1976 & -sd22*(-gmx*ciy+gmy*cix)
1977 cc**********************************************************************
1979 apmx(i)=(ciy*ripz-ripy*ciz)*d23
1980 & -(ciy*gmz-ciz*gmy)*d24
1981 apmy(i)=(ciz*ripx-ripz*cix)*d23
1982 & -(ciz*gmx-cix*gmz)*d24
1983 apmz(i)=(cix*ripy-ripx*ciy)*d23
1984 & -(cix*gmy-ciy*gmx)*d24
1992 c-------------------------------------------------------------------------------
1993 C---------------------------------------------------------------------------------
1994 subroutine sheetforce(nca,wshet)
1997 c this should be matched with dfa.fcm
1999 parameter(maxca=800)
2000 cc**********************************************************************
2003 integer inb,nmax,iselect
2005 c real*8 dfaexp(15001)
2007 real*8 vbeta,vbetp,vbetm
2008 real*8 shefx(maxca,12)
2009 real*8 shefy(maxca,12),shefz(maxca,12)
2010 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2011 real*8 vbet(maxca,maxca)
2012 real*8 wshet(maxca,maxca)
2013 real*8 bx(maxca),by(maxca),bz(maxca)
2015 common /sheca/ bx,by,bz
2016 common /phys1/ inb,nmax,iselect
2017 common /shef/ shefx,shefy,shefz
2018 common /shee/ vbeta,vbet,vbetp,vbetm
2019 common /shetf/ shetfx,shetfy,shetfz
2036 call sheetene(nca,wshet)
2039 887 format(a,1x,i6,3x,f12.8)
2040 888 format(a,1x,i4,1x,i4,3x,f12.8)
2041 889 format(a,1x,i4,3x,f12.8)
2042 !write(2,*) 'coord : '
2044 !write(2,887) 'bx:',i,bx(i)
2045 !write(2,887) 'by:',i,by(i)
2046 !write(2,887) 'bz:',i,bz(i)
2048 !write(2,*) 'After sheetforce1'
2051 !write(2,888) 'shefx :',i,k,shefx(i,k)
2052 !write(2,888) 'shefy :',i,k,shefy(i,k)
2053 !write(2,888) 'shefz :',i,k,shefz(i,k)
2059 !write(2,*) 'After sheetforce5'
2062 !write(2,888) 'shefx :',i,k,shefx(i,k)
2063 !write(2,888) 'shefy :',i,k,shefy(i,k)
2064 !write(2,888) 'shefz :',i,k,shefz(i,k)
2070 !write(2,*) 'After sheetforce6'
2073 !write(2,888) 'shefx :',i,k,shefx(i,k)
2074 !write(2,888) 'shefy :',i,k,shefy(i,k)
2075 !write(2,888) 'shefz :',i,k,shefz(i,k)
2081 !write(2,*) 'After sheetforce11'
2084 !write(2,888) 'shefx :',i,k,shefx(i,k)
2085 !write(2,888) 'shefy :',i,k,shefy(i,k)
2086 !write(2,888) 'shefz :',i,k,shefz(i,k)
2092 !write(2,*) 'After sheetforce12'
2095 !write(2,888) 'shefx :',i,k,shefx(i,k)
2096 !write(2,888) 'shefy :',i,k,shefy(i,k)
2097 !write(2,888) 'shefz :',i,k,shefz(i,k)
2103 shetfx(i)=shetfx(i)+shefx(i,k)
2104 shetfy(i)=shetfy(i)+shefy(i,k)
2105 shetfz(i)=shetfz(i)+shefz(i,k)
2108 !write(2,*) 'Beta Finished'
2110 !write(2,889) 'shetfx : ',i,shetfx(i)
2111 !write(2,889) 'shetfy : ',i,shetfy(i)
2112 !write(2,889) 'shetfz : ',i,shetfz(i)
2118 c-------------------------------------------------------------------------------
2119 subroutine sheetene(nca,wshet)
2122 parameter(maxca=800)
2123 real*8 dfa_cutoff,dfa_cutoff_delta
2124 parameter(dfa_cutoff=15.5d0)
2125 parameter(dfa_cutoff_delta=0.5d0)
2126 cc******************************************************************************
2128 c real*8 dfaexp(15001)
2129 real*8 dtmp1, dtmp2, dtmp3
2131 real*8 vbet(maxca,maxca)
2132 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2133 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2134 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2135 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2136 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2137 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2138 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2139 real*8 cph(maxca),cth(maxca)
2140 real*8 rx(maxca,maxca)
2141 real*8 ry(maxca,maxca),rz(maxca,maxca)
2142 real*8 bx(maxca),by(maxca),bz(maxca)
2143 real*8 dis(maxca,maxca)
2145 cc**********************************************************************
2146 real*8 astx(maxca),asty(maxca),astz(maxca)
2147 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2148 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2149 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2151 real*8 wshet(maxca,maxca)
2152 real*8 dp45, dm45, w_beta
2153 real*8 c00, s00, ulnex, dnex, dca,dlhb,ulhb,dshe,dldhb,uldhb
2155 integer i,ip,ipp,j,jp,jpp,inb,nmax,iselect
2157 real*8 vbeta,vbetp,vbetm,y,y1,y2,yshe1,yshe2,yy1,yy2
2159 real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
2160 common /shetf/ shetfx,shetfy,shetfz
2162 common /sheca/ bx,by,bz
2163 common /phys1/ inb,nmax,iselect
2165 common /difvec/ rx,ry,rz
2166 common /coscos/ cph,cth
2167 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2168 & c00,s00,ulnex,dnex
2169 common /sheconst/ dp45,dm45,w_beta
2170 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2171 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2172 common /shee/ vbeta,vbet,vbetp,vbetm
2173 common /ulang/ ulcos
2174 cc**********************************************************************
2175 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2176 & astmmz,astm3x,astm3y,astm3z
2179 real*8 r_pair_mat(maxca,maxca)
2180 real*8 e_gcont,fprim_gcont,de_gcont
2181 ci integer istrand(maxca,maxca)
2182 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2183 ci common /shetest/ istrand,istrand_p,istrand_m
2184 common /beta_p/ r_pair_mat
2185 C-------------------------------------------------------------------------------
2189 r_pair_mat(i,j)=wshet(i,j)
2190 c write(*,*) 'r_pair_mat :',i,j,r_pair_mat(i,j)
2202 if (dis(i,j).lt.dfa_cutoff) then
2203 call gcont(dis(i,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2204 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2211 cc**********************************************************************
2212 y1=(cth(i)*c00+sth(i)*s00-1.0D0)**2
2213 & +(cth(j)*c00+sth(j)*s00-1.0D0)**2
2215 y2=(ulcos(i)-ulnex)**2+(ulcos(ip)-ulnex)**2
2216 & +(ulcos(j)-ulnex)**2+(ulcos(jp)-ulnex)**2
2229 ci if(istrand(i,j).eq.1) then
2231 yy1=-0.5d0*(dis(ip,jp)-ulhb)**2/dlhb
2232 yy2=-0.5d0*(dis(ipp,jpp)-ulhb)**2/dlhb
2235 pin1(i,j)=(rx(ip,jp)*rx(ip,ipp)+ry(ip,jp)*ry(ip,ipp)
2236 $ +rz(ip,jp)*rz(ip,ipp))/(dis(ip,jp)*dis(ip,ipp))
2237 pin2(i,j)=(rx(ip,jp)*rx(jp,jpp)+ry(ip,jp)*ry(jp,jpp)
2238 $ +rz(ip,jp)*rz(jp,jpp))/(dis(ip,jp)*dis(jp,jpp))
2239 pin3(i,j)=(rx(ipp,jpp)*rx(ip,ipp)+ry(ipp,jpp)*ry(ip,ipp)
2240 $ +rz(ipp,jpp)*rz(ip,ipp))/(dis(ipp,jpp)*dis(ip,ipp))
2241 pin4(i,j)=(rx(ipp,jpp)*rx(jp,jpp)+ry(ipp,jpp)*ry(jp,jpp)
2242 $ +rz(ipp,jpp)*rz(jp,jpp))/(dis(ipp,jpp)*dis(jp,jpp))
2244 yshe1=pin1(i,j)**2+pin2(i,j)**2
2245 yshe1=-0.5d0*yshe1/dshe
2246 yshe2=pin3(i,j)**2+pin4(i,j)**2
2247 yshe2=-0.5d0*yshe2/dshe
2249 ci if((yshe1+yshe2).ge.-4) then
2256 C write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
2257 C write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
2258 C write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
2259 C write(*,*) 'dis(i,j):',i,j,dis(i,j)
2260 C write(*,*) 'rx(ip,jp):',ip,jp,bx(ip),bx(jp),rx(ip,jp)
2261 C write(*,*) 'rx(ip,ipp):',ip,ipp,bx(ip),bx(ipp),rx(ip,ipp)
2262 C write(*,*) 'pin1:',pin1(i,j)
2263 C write(*,*) 'pin2:',pin2(i,j)
2264 C write(*,*) 'pin3:',pin3(i,j)
2265 C write(*,*) 'pin4:',pin4(i,j)
2268 C write(*,*) 'yy1:',yy1
2269 C write(*,*) 'yy2:',yy2
2270 C write(*,*) 'yshe1:',yshe1
2271 C write(*,*) 'yshe2:',yshe2
2274 ci if (istrand_p(i,j).eq.1) then
2282 dtmp3 = y+yy1+yy2+yshe1+yshe2
2284 C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
2285 C write(*,*)'2', y,yy1,yy2
2286 C write(*,*)'3', yshe1,yshe2
2288 cc if (dtmp3.le.-35.0d0) then
2289 c vbetap(i,j)=-dp45*exp(dtmp3)
2290 cc vbetap(i,j)=0.0d0
2292 c vbetap(i,j)=-dp45*dfaexp(idint(-dtmp3*1000)+1)
2293 vbetap(i,j)=-dp45*exp(dtmp3)
2296 cc if (dtmp1.le.-35.0d0) then
2297 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2298 cc vbetap1(i,j)=0.0d0
2300 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)
2301 c $ *dfaexp(idint(-dtmp1*1000)+1)
2302 vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
2305 cc if (dtmp2.le.-35.0d0) then
2306 C vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2307 cc vbetap2(i,j)=0.0d0
2309 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)
2310 c $ *dfaexp(idint(-dtmp2*1000)+1)
2311 vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
2314 c vbetap(i,j)=-dp45*exp(y+yy1+yy2+yshe1+yshe2)
2315 c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(y+yy1+yshe1)
2316 c vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(y+yy2+yshe2)
2318 ! write(*,*) 'r_pair_mat>',i+1,j+1,r_pair_mat(i+1,j+1)
2319 ! write(*,*) 'r_pair_mat>',i+2,j+2,r_pair_mat(i+2,j+2)
2321 ci elseif (istrand_p(i,j).eq.0)then
2327 yy1=-0.5d0*(dis(ip,jpp)-ulhb)**2/dlhb
2328 yy2=-0.5d0*(dis(ipp,jp)-ulhb)**2/dlhb
2330 pina1(i,j)=(rx(ip,jpp)*rx(ip,ipp)+ry(ip,jpp)*ry(ip,ipp)
2331 $ +rz(ip,jpp)*rz(ip,ipp))/(dis(ip,jpp)*dis(ip,ipp))
2332 pina2(i,j)=(rx(ip,jpp)*rx(jp,jpp)+ry(ip,jpp)*ry(jp,jpp)
2333 $ +rz(ip,jpp)*rz(jp,jpp))/(dis(ip,jpp)*dis(jp,jpp))
2334 pina3(i,j)=(rx(jp,ipp)*rx(ip,ipp)+ry(jp,ipp)*ry(ip,ipp)
2335 $ +rz(jp,ipp)*rz(ip,ipp))/(dis(jp,ipp)*dis(ip,ipp))
2336 pina4(i,j)=(rx(jp,ipp)*rx(jp,jpp)+ry(jp,ipp)*ry(jp,jpp)
2337 $ +rz(jp,ipp)*rz(jp,jpp))/(dis(jp,ipp)*dis(jp,jpp))
2339 yshe1=pina1(i,j)**2+pina2(i,j)**2
2340 yshe1=-0.5d0*yshe1/dshe
2341 yshe2=pina3(i,j)**2+pina4(i,j)**2
2342 yshe2=-0.5d0*yshe2/dshe
2344 ci if((yshe1+yshe2).ge.-4) then
2351 C write(*,*) 'pina1:',pina1(i,j)
2352 C write(*,*) 'pina2:',pina2(i,j)
2353 C write(*,*) 'pina3:',pina3(i,j)
2354 C write(*,*) 'pina4:',pina4(i,j)
2355 C write(*,*) 'yshe1:',yshe1
2356 C write(*,*) 'yshe2:',yshe2
2357 C write(*,*) 'dshe:',dshe
2359 ci if (istrand_m(i,j).eq.1) then
2366 dtmp3=y+yy1+yy2+yshe1+yshe2
2370 cc if(dtmp3 .le. -35.0d0) then
2371 c vbetam(i,j)=-dm45*exp(dtmp3)
2372 cc vbetam(i,j)=0.0d0
2374 c vbetam(i,j)=-dm45*dfaexp(idint(-dtmp3*1000)+1)
2375 vbetam(i,j)=-dm45*exp(dtmp3)
2378 cc if(dtmp1 .le. -35.0d0) then
2379 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2380 cc vbetam1(i,j)=0.0d0
2382 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)
2383 c $ *dfaexp(idint(-dtmp1*1000)+1)
2384 vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
2387 cc if(dtmp2.le.-35.0d0) then
2388 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2389 cc vbetam2(i,j)=0.0d0
2391 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)
2392 c $ *dfaexp(idint(-dtmp2*1000)+1)
2393 vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
2396 ci elseif (istrand_m(i,j).eq.0)then
2403 c vbetam(i,j)=-dm45*exp(y+yy1+yy2+yshe1+yshe2)
2404 c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(y+yy1+yshe1)
2405 c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
2407 ! write(*,*) 'r_pair_mat>',i+1,j+2,r_pair_mat(i+1,j+2)
2408 ! write(*,*) 'r_pair_mat>',i+2,j+1,r_pair_mat(i+2,j+1)
2410 uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
2411 uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
2413 c write(*,*) 'uup,uum:', uup, uum
2415 c uup=vbetap1(i,j)+vbetap2(i,j)
2416 c uum=vbetam1(i,j)+vbetam2(i,j)
2421 vbeta=vbeta+vbet(i,j)*e_gcont
2424 if (dis(i,j) .ge. dfa_cutoff-2*dfa_cutoff_delta) then
2425 c gradient correction from gcont
2426 de_gcont=vbet(i,j)*fprim_gcont/dis(i,j)
2427 shetfx(i)=shetfx(i) + de_gcont*rx(i,j)
2428 shetfy(i)=shetfy(i) + de_gcont*ry(i,j)
2429 shetfz(i)=shetfz(i) + de_gcont*rz(i,j)
2431 shetfx(j)=shetfx(j) - de_gcont*rx(i,j)
2432 shetfy(j)=shetfy(j) - de_gcont*ry(i,j)
2433 shetfz(j)=shetfz(j) - de_gcont*rz(i,j)
2435 c energy correction from gcont
2436 vbet(i,j)=vbet(i,j)*e_gcont
2437 vbetap(i,j)=vbetap(i,j)*e_gcont
2438 vbetap1(i,j)=vbetap1(i,j)*e_gcont
2439 vbetap2(i,j)=vbetap2(i,j)*e_gcont
2440 vbetam(i,j)=vbetam(i,j)*e_gcont
2441 vbetam1(i,j)=vbetam1(i,j)*e_gcont
2442 vbetam2(i,j)=vbetam2(i,j)*e_gcont
2446 ci elseif(istrand(i,j).eq.0)then
2450 c write(*,*) 'uup,uum:',uup,uum
2451 c write(*,*) 'vbetap(i,j):',vbetap(i,j)
2452 c write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2453 c write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2454 c write(*,*) 'vbetam(i,j):',vbetam(i,j)
2455 c write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2456 c write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2457 c write(*,*) 'uup:',uup
2458 c write(*,*) 'uum:',uum
2459 c write(*,*) 'vbetp:',vbetp
2460 c write(*,*) 'vbetm:',vbetm
2461 c write(*,*) 'vbet(i,j):',vbet(i,j)
2478 ! write(*,*) 'I,J:', i,j
2479 ! write(*,*) 'vbetap(i,j):',vbetap(i,j)
2480 ! write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
2481 ! write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
2482 ! write(*,*) 'vbetam(i,j):',vbetam(i,j)
2483 ! write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
2484 ! write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
2485 ! write(*,*) 'vbet(i,j):',vbet(i,j)
2491 c-------------------------------------------------------------------------------
2492 subroutine sheetforce1
2495 parameter(maxca=800)
2496 real*8 dfa_cutoff,dfa_cutoff_delta
2497 parameter(dfa_cutoff=15.5d0)
2498 parameter(dfa_cutoff_delta=0.5d0)
2499 cc**********************************************************************
2500 real*8 vbet(maxca,maxca)
2501 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2502 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2503 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2504 real*8 cph(maxca),cth(maxca)
2505 real*8 rx(maxca,maxca)
2506 real*8 ry(maxca,maxca),rz(maxca,maxca)
2507 real*8 bx(maxca),by(maxca),bz(maxca)
2508 real*8 dis(maxca,maxca)
2509 real*8 shefx(maxca,12)
2510 real*8 shefy(maxca,12),shefz(maxca,12)
2511 real*8 atx(maxca),aty(maxca),atz(maxca)
2512 real*8 atmx(maxca),atmy(maxca),atmz(maxca)
2513 real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
2514 real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
2515 real*8 apx(maxca),apy(maxca),apz(maxca)
2516 real*8 apmx(maxca),apmy(maxca),apmz(maxca)
2517 real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
2518 real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
2520 real*8 astx(maxca),asty(maxca),astz(maxca)
2521 real*8 astmx(maxca),astmy(maxca),astmz(maxca)
2522 real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
2523 real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
2525 real*8 w_beta,dp45, dm45
2526 real*8 vbeta, vbetp, vbetm
2527 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2528 $ c00,s00,ulnex,dnex
2529 integer inb,nmax,iselect
2531 common /phys1/ inb,nmax,iselect
2533 common /difvec/ rx,ry,rz
2534 common /coscos/ cph,cth
2535 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2536 $ c00,s00,ulnex,dnex
2537 common /sheconst/ dp45,dm45,w_beta
2538 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2539 common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
2540 $ atmmz,atm3x,atm3y,atm3z
2541 common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
2542 $ apmmz,apm3x,apm3y,apm3z
2543 common /shef/ shefx,shefy,shefz
2544 common /shee/ vbeta,vbet,vbetp,vbetm
2545 common /ulang/ ulcos
2546 c c**********************************************************************
2547 common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
2548 $ astmmz,astm3x,astm3y,astm3z
2550 C--------------------------------------------------------------------------------
2552 integer i,j,im3,imm,im,ip,ipp,jm,jmm,jm3,jp,jpp
2553 real*8 c1,v1,cc1,dmm,dmm__,fx,fy,fz,c2,v2,dmm1
2554 real*8 c3,v3,cc2,cc3,dmm3,dmm3__,c4,v4,c7,v7,cc7,c8,v8,cc8
2555 real*8 c9,v9,cc9,dmm9,dmm9__,c10,v10,dmm2,dmm1__,dmm2_1,dmm2_2
2556 real*8 dmm7,dmm8,dmm7__,dmm8_1,dmm8_2
2557 real*8 e_gcont,fprim_gcont
2558 C--------------------------------------------------------------------------------
2563 c1=(cth(im3)*c00+sth(im3)*s00-1)/dca
2568 cc1=(ulcos(imm)-ulnex)/dnex
2569 dmm=cc1/(dis(imm,im)*dis(im,i))
2570 dmm__=cc1*ulcos(imm)/dis(im,i)**2
2571 fx=rx(imm,im)*dmm-rx(im,i)*dmm__
2572 fy=ry(imm,im)*dmm-ry(im,i)*dmm__
2573 fz=rz(imm,im)*dmm-rz(im,i)*dmm__
2577 fx=fx+(atm3x(i)*c00+astm3x(i)*s00)*c1
2578 fy=fy+(atm3y(i)*c00+astm3y(i)*s00)*c1
2579 fz=fz+(atm3z(i)*c00+astm3z(i)*s00)*c1
2589 c2=(cth(imm)*c00+sth(imm)*s00-1)/dca
2594 cc1=(ulcos(imm)-ulnex)/dnex
2595 cc2=(ulcos(im)-ulnex)/dnex
2596 dmm1=cc1/(dis(imm,im)*dis(im,i))
2597 dmm2=cc2/(dis(im,i)*dis(i,ip))
2598 dmm1__=cc1*ulcos(imm)/dis(im,i)**2
2599 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2600 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2601 cc**********************************************************************
2602 fx=rx(imm,im)*dmm1-rx(im,i)*dmm1__+rx(i,ip)*dmm2-rx(im,i)*dmm2
2603 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2
2604 fy=ry(imm,im)*dmm1-ry(im,i)*dmm1__+ry(i,ip)*dmm2-ry(im,i)*dmm2
2605 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2
2606 fz=rz(imm,im)*dmm1-rz(im,i)*dmm1__+rz(i,ip)*dmm2-rz(im,i)*dmm2
2607 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2
2611 fx=fx+(atmmx(i)*c00+astmmx(i)*s00)*c2
2612 fy=fy+(atmmy(i)*c00+astmmy(i)*s00)*c2
2613 fz=fz+(atmmz(i)*c00+astmmz(i)*s00)*c2
2622 c3=(cth(im)*c00+sth(im)*s00-1)/dca
2627 cc2=(ulcos(im)-ulnex)/dnex
2628 cc3=(ulcos(i)-ulnex)/dnex
2629 dmm2=cc2/(dis(im,i)*dis(i,ip))
2630 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2631 dmm2_1=cc2*ulcos(im)/dis(im,i)**2
2632 dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
2633 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2634 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm2-rx(im,i)*dmm2
2635 $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2+rx(i,ip)*dmm3__
2636 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm2-ry(im,i)*dmm2
2637 $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2+ry(i,ip)*dmm3__
2638 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm2-rz(im,i)*dmm2
2639 $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2+rz(i,ip)*dmm3__
2643 fx=fx+(atmx(i)*c00+astmx(i)*s00)*c3
2644 fy=fy+(atmy(i)*c00+astmy(i)*s00)*c3
2645 fz=fz+(atmz(i)*c00+astmz(i)*s00)*c3
2653 c4=(cth(i)*c00+sth(i)*s00-1)/dca
2658 cc3=(ulcos(i)-ulnex)/dnex
2659 dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
2660 dmm3__=cc3*ulcos(i)/dis(i,ip)**2
2661 fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm3__
2662 fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm3__
2663 fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm3__
2667 fx=fx+(atx(i)*c00+astx(i)*s00)*c4
2668 fy=fy+(aty(i)*c00+asty(i)*s00)*c4
2669 fz=fz+(atz(i)*c00+astz(i)*s00)*c4
2678 c7=(cth(jm3)*c00+sth(jm3)*s00-1)/dca
2683 cc7=(ulcos(jmm)-ulnex)/dnex
2684 dmm=cc7/(dis(jmm,jm)*dis(jm,j))
2685 dmm__=cc7*ulcos(jmm)/dis(jm,j)**2
2686 fx=rx(jmm,jm)*dmm-rx(jm,j)*dmm__
2687 fy=ry(jmm,jm)*dmm-ry(jm,j)*dmm__
2688 fz=rz(jmm,jm)*dmm-rz(jm,j)*dmm__
2692 fx=fx+(atm3x(j)*c00+astm3x(j)*s00)*c7
2693 fy=fy+(atm3y(j)*c00+astm3y(j)*s00)*c7
2694 fz=fz+(atm3z(j)*c00+astm3z(j)*s00)*c7
2703 c8=(cth(jmm)*c00+sth(jmm)*s00-1)/dca
2708 cc7=(ulcos(jmm)-ulnex)/dnex
2709 cc8=(ulcos(jm)-ulnex)/dnex
2710 dmm7=cc7/(dis(jmm,jm)*dis(jm,j))
2711 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2712 dmm7__=cc7*ulcos(jmm)/dis(jm,j)**2
2713 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2714 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2715 fx=rx(jmm,jm)*dmm7+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2716 $ -rx(jm,j)*dmm7__-rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2
2717 fy=ry(jmm,jm)*dmm7+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2718 $ -ry(jm,j)*dmm7__-ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2
2719 fz=rz(jmm,jm)*dmm7+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2720 $ -rz(jm,j)*dmm7__-rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2
2724 fx=fx+(atmmx(j)*c00+astmmx(j)*s00)*c8
2725 fy=fy+(atmmy(j)*c00+astmmy(j)*s00)*c8
2726 fz=fz+(atmmz(j)*c00+astmmz(j)*s00)*c8
2736 c9=(cth(jm)*c00+sth(jm)*s00-1)/dca
2741 cc8=(ulcos(jm)-ulnex)/dnex
2742 cc9=(ulcos(j)-ulnex)/dnex
2743 dmm8=cc8/(dis(jm,j)*dis(j,jp))
2744 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2745 dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
2746 dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
2747 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2748 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm8-rx(jm,j)*dmm8
2749 $ -rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2+rx(j,jp)*dmm9__
2750 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm8-ry(jm,j)*dmm8
2751 $ -ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2+ry(j,jp)*dmm9__
2752 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm8-rz(jm,j)*dmm8
2753 $ -rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2+rz(j,jp)*dmm9__
2757 fx=fx+(atmx(j)*c00+astmx(j)*s00)*c9
2758 fy=fy+(atmy(j)*c00+astmy(j)*s00)*c9
2759 fz=fz+(atmz(j)*c00+astmz(j)*s00)*c9
2768 c10=(cth(j)*c00+sth(j)*s00-1)/dca
2773 cc9=(ulcos(j)-ulnex)/dnex
2774 dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
2775 dmm9__=cc9*ulcos(j)/dis(j,jp)**2
2776 fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm9__
2777 fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm9__
2778 fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm9__
2782 fx=fx+(atx(j)*c00+astx(j)*s00)*c10
2783 fy=fy+(aty(j)*c00+asty(j)*s00)*c10
2784 fz=fz+(atz(j)*c00+astz(j)*s00)*c10
2792 c----------------------------------------------------------------------------
2793 subroutine sheetforce5
2796 parameter(maxca=800)
2797 real*8 dfa_cutoff,dfa_cutoff_delta
2798 parameter(dfa_cutoff=15.5d0)
2799 parameter(dfa_cutoff_delta=0.5d0)
2800 cc**********************************************************************
2801 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2802 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2803 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2804 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2805 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2806 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2807 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2808 real*8 rx(maxca,maxca)
2809 real*8 ry(maxca,maxca),rz(maxca,maxca)
2810 real*8 bx(maxca),by(maxca),bz(maxca)
2811 real*8 dis(maxca,maxca)
2812 real*8 shefx(maxca,12),shefy(maxca,12)
2813 real*8 shefz(maxca,12)
2814 real*8 dp45,dm45,w_beta
2815 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
2816 $ c00,s00,ulnex,dnex
2817 integer inb,nmax,iselect
2818 cc**********************************************************************
2819 common /phys1/ inb,nmax,iselect
2821 common /difvec/ rx,ry,rz
2822 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
2823 $ c00,s00,ulnex,dnex
2824 common /sheconst/ dp45,dm45,w_beta
2825 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
2826 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
2827 common /shef/ shefx,shefy,shefz
2828 ci integer istrand(maxca,maxca)
2829 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
2830 ci common /shetest/ istrand,istrand_p,istrand_m
2831 c********************************************************************************
2833 integer i,imm,im,jp,jpp,j
2834 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
2835 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
2836 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z
2837 real*8 y66x,y66y,y66z,yy6,yyy4,yyy5a,yyy5b
2838 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
2839 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b
2840 real*8 e_gcont,fprim_gcont
2841 c********************************************************************************
2847 if (dis(imm,j).lt.dfa_cutoff) then
2848 call gcont(dis(imm,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
2849 & dfa_cutoff_delta,e_gcont,fprim_gcont)
2854 ci if(istrand(imm,j).eq.1
2855 ci & .and.(istrand_p(imm,j)+istrand_m(imm,j)).ge.1) then
2858 yy1=-(dis(i,jpp)-ulhb)/dlhb
2859 y1x=rx(jpp,i)/dis(i,jpp)
2860 y1y=ry(jpp,i)/dis(i,jpp)
2861 y1z=rz(jpp,i)/dis(i,jpp)
2866 yy33=1.0D0/(dis(im,jp)*dis(im,i))
2867 yyy3=pin1(imm,j)/(dis(im,i)**2)
2868 yy3=-pin1(imm,j)/dshe
2869 y3x=(yy33*rx(im,jp)-yyy3*rx(im,i))*yy3
2870 y3y=(yy33*ry(im,jp)-yyy3*ry(im,i))*yy3
2871 y3z=(yy33*rz(im,jp)-yyy3*rz(im,i))*yy3
2873 yy44=1.0D0/(dis(i,jpp)*dis(im,i))
2874 yyy4a=pin3(imm,j)/(dis(i,jpp)**2)
2875 yyy4b=pin3(imm,j)/(dis(im,i)**2)
2876 yy4=-pin3(imm,j)/dshe
2877 y4x=(yy44*(rx(i,jpp)-rx(im,i))+yyy4a*rx(i,jpp)
2878 $ -yyy4b*rx(im,i))*yy4
2879 y4y=(yy44*(ry(i,jpp)-ry(im,i))+yyy4a*ry(i,jpp)
2880 $ -yyy4b*ry(im,i))*yy4
2881 y4z=(yy44*(rz(i,jpp)-rz(im,i))+yyy4a*rz(i,jpp)
2882 $ -yyy4b*rz(im,i))*yy4
2885 yy55=1.0D0/(dis(i,jpp)*dis(jp,jpp))
2886 yyy5=pin4(imm,j)/(dis(i,jpp)**2)
2887 yy5=-pin4(imm,j)/dshe
2888 y5x=(-yy55*rx(jp,jpp)+yyy5*rx(i,jpp))*yy5
2889 y5y=(-yy55*ry(jp,jpp)+yyy5*ry(i,jpp))*yy5
2890 y5z=(-yy55*rz(jp,jpp)+yyy5*rz(i,jpp))*yy5
2903 shefx(i,5)=shefx(i,5)-sx*vbetap(imm,j)
2904 $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2905 shefy(i,5)=shefy(i,5)-sy*vbetap(imm,j)
2906 $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2907 shefz(i,5)=shefz(i,5)-sz*vbetap(imm,j)
2908 $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2910 ! shefx(i,5)=shefx(i,5)
2911 ! $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
2912 ! shefy(i,5)=shefy(i,5)
2913 ! $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
2914 ! shefz(i,5)=shefz(i,5)
2915 ! $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
2917 yy6=-(dis(i,jp)-uldhb)/dldhb
2918 y6x=rx(jp,i)/dis(i,jp)
2919 y6y=ry(jp,i)/dis(i,jp)
2920 y6z=rz(jp,i)/dis(i,jp)
2925 yy88=1.0D0/(dis(im,jpp)*dis(im,i))
2926 yyy8=pina1(imm,j)/(dis(im,i)**2)
2927 yy8=-pina1(imm,j)/dshe
2928 y8x=(yy88*rx(im,jpp)-yyy8*rx(im,i))*yy8
2929 y8y=(yy88*ry(im,jpp)-yyy8*ry(im,i))*yy8
2930 y8z=(yy88*rz(im,jpp)-yyy8*rz(im,i))*yy8
2932 yy99=1.0D0/(dis(jp,i)*dis(im,i))
2933 yyy9a=pina3(imm,j)/(dis(jp,i)**2)
2934 yyy9b=pina3(imm,j)/(dis(im,i)**2)
2935 yy9=-pina3(imm,j)/dshe
2936 y9x=(yy99*(rx(jp,i)+rx(im,i))-yyy9a*rx(jp,i)
2937 $ -yyy9b*rx(im,i))*yy9
2938 y9y=(yy99*(ry(jp,i)+ry(im,i))-yyy9a*ry(jp,i)
2939 $ -yyy9b*ry(im,i))*yy9
2940 y9z=(yy99*(rz(jp,i)+rz(im,i))-yyy9a*rz(jp,i)
2941 $ -yyy9b*rz(im,i))*yy9
2943 yy1010=1.0D0/(dis(jp,i)*dis(jp,jpp))
2944 yyy10=pina4(imm,j)/(dis(jp,i)**2)
2945 yy10=-pina4(imm,j)/dshe
2946 y10x=(yy1010*rx(jp,jpp)-yyy10*rx(jp,i))*yy10
2947 y10y=(yy1010*ry(jp,jpp)-yyy10*ry(jp,i))*yy10
2948 y10z=(yy1010*rz(jp,jpp)-yyy10*rz(jp,i))*yy10
2950 sx=y66x+y8x+y9x+y10x
2951 sy=y66y+y8y+y9y+y10y
2952 sz=y66z+y8z+y9z+y10z
2961 shefx(i,5)=shefx(i,5)-sx*vbetam(imm,j)
2962 $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2963 shefy(i,5)=shefy(i,5)-sy*vbetam(imm,j)
2964 $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2965 shefz(i,5)=shefz(i,5)-sz*vbetam(imm,j)
2966 $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2968 ! shefx(i,5)=shefx(i,5)
2969 ! $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
2970 ! shefy(i,5)=shefy(i,5)
2971 ! $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
2972 ! shefz(i,5)=shefz(i,5)
2973 ! $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
2983 c--------------------------------------------------------------------------c
2984 subroutine sheetforce6
2987 parameter(maxca=800)
2988 real*8 dfa_cutoff,dfa_cutoff_delta
2989 parameter(dfa_cutoff=15.5d0)
2990 parameter(dfa_cutoff_delta=0.5d0)
2991 cc**********************************************************************
2992 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
2993 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
2994 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
2995 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
2996 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
2997 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
2998 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
2999 real*8 rx(maxca,maxca)
3000 real*8 ry(maxca,maxca),rz(maxca,maxca)
3001 real*8 bx(maxca),by(maxca),bz(maxca)
3002 real*8 dis(maxca,maxca)
3003 real*8 shefx(maxca,12),shefy(maxca,12)
3004 real*8 shefz(maxca,12)
3005 real*8 dp45,dm45,w_beta
3006 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3007 $ c00,s00,ulnex,dnex
3008 integer inb,nmax,iselect
3009 cc**********************************************************************
3010 common /phys1/ inb,nmax,iselect
3012 common /difvec/ rx,ry,rz
3013 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3014 $ c00,s00,ulnex,dnex
3015 common /sheconst/ dp45,dm45,w_beta
3016 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3017 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3018 common /shef/ shefx,shefy,shefz
3019 ci integer istrand(maxca,maxca)
3020 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3021 ci common /shetest/ istrand,istrand_p,istrand_m
3022 cc**********************************************************************
3024 integer i,imm,im,jp,jpp,j,ip
3025 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3026 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3027 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3028 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3029 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b,yyy4
3030 real*8 yyy3a,yyy3b,y66z,yy6,yyy5a,yyy5b
3031 real*8 e_gcont,fprim_gcont
3032 C********************************************************************************
3038 if (dis(im,j).lt.dfa_cutoff) then
3039 call gcont(dis(im,j),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3040 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3045 ci if(istrand(im,j).eq.1
3046 ci & .and.(istrand_p(im,j)+istrand_m(im,j)).ge.1) then
3049 yy1=-(dis(i,jp)-ulhb)/dlhb
3050 y1x=rx(jp,i)/dis(i,jp)
3051 y1y=ry(jp,i)/dis(i,jp)
3052 y1z=rz(jp,i)/dis(i,jp)
3057 yy33=1.0D0/(dis(i,jp)*dis(i,ip))
3058 yyy3a=pin1(im,j)/(dis(i,jp)**2)
3059 yyy3b=pin1(im,j)/(dis(i,ip)**2)
3060 yy3=-pin1(im,j)/dshe
3061 y3x=(-yy33*(rx(i,ip)+rx(i,jp))+yyy3a*rx(i,jp)
3062 $ +yyy3b*rx(i,ip))*yy3
3063 y3y=(-yy33*(ry(i,ip)+ry(i,jp))+yyy3a*ry(i,jp)
3064 $ +yyy3b*ry(i,ip))*yy3
3065 y3z=(-yy33*(rz(i,ip)+rz(i,jp))+yyy3a*rz(i,jp)
3066 $ +yyy3b*rz(i,ip))*yy3
3068 yy44=1.0D0/(dis(i,jp)*dis(jp,jpp))
3069 yyy4=pin2(im,j)/(dis(i,jp)**2)
3070 yy4=-pin2(im,j)/dshe
3071 y4x=(-yy44*rx(jp,jpp)+yyy4*rx(i,jp))*yy4
3072 y4y=(-yy44*ry(jp,jpp)+yyy4*ry(i,jp))*yy4
3073 y4z=(-yy44*rz(jp,jpp)+yyy4*rz(i,jp))*yy4
3075 yy55=1.0D0/(dis(ip,jpp)*dis(i,ip))
3076 yyy5=pin3(im,j)/(dis(i,ip)**2)
3077 yy5=-pin3(im,j)/dshe
3078 y5x=(-yy55*rx(ip,jpp)+yyy5*rx(i,ip))*yy5
3079 y5y=(-yy55*ry(ip,jpp)+yyy5*ry(i,ip))*yy5
3080 y5z=(-yy55*rz(ip,jpp)+yyy5*rz(i,ip))*yy5
3093 shefx(i,6)=shefx(i,6)-sx*vbetap(im,j)
3094 $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3095 shefy(i,6)=shefy(i,6)-sy*vbetap(im,j)
3096 $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3097 shefz(i,6)=shefz(i,6)-sz*vbetap(im,j)
3098 $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3099 ! shefx(i,6)=shefx(i,6)
3100 ! $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
3101 ! shefy(i,6)=shefy(i,6)
3102 ! $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
3103 ! shefz(i,6)=shefz(i,6)
3104 ! $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
3106 yy6=-(dis(jpp,i)-uldhb)/dldhb
3107 y6x=rx(jpp,i)/dis(jpp,i)
3108 y6y=ry(jpp,i)/dis(jpp,i)
3109 y6z=rz(jpp,i)/dis(jpp,i)
3114 yy88=1.0D0/(dis(i,jpp)*dis(i,ip))
3115 yyy8a=pina1(im,j)/(dis(i,jpp)**2)
3116 yyy8b=pina1(im,j)/(dis(i,ip)**2)
3117 yy8=-pina1(im,j)/dshe
3118 y8x=(-yy88*(rx(i,jpp)+rx(i,ip))+yyy8a*rx(i,jpp)
3119 $ +yyy8b*rx(i,ip))*yy8
3120 y8y=(-yy88*(ry(i,jpp)+ry(i,ip))+yyy8a*ry(i,jpp)
3121 $ +yyy8b*ry(i,ip))*yy8
3122 y8z=(-yy88*(rz(i,jpp)+rz(i,ip))+yyy8a*rz(i,jpp)
3123 $ +yyy8b*rz(i,ip))*yy8
3125 yy99=1.0D0/(dis(i,jpp)*dis(jp,jpp))
3126 yyy9=pina2(im,j)/(dis(i,jpp)**2)
3127 yy9=-pina2(im,j)/dshe
3128 y9x=(-yy99*rx(jp,jpp)+yyy9*rx(i,jpp))*yy9
3129 y9y=(-yy99*ry(jp,jpp)+yyy9*ry(i,jpp))*yy9
3130 y9z=(-yy99*rz(jp,jpp)+yyy9*rz(i,jpp))*yy9
3132 yy1010=1.0D0/(dis(jp,ip)*dis(i,ip))
3133 yyy10=pina3(im,j)/(dis(i,ip)**2)
3134 yy10=-pina3(im,j)/dshe
3135 y10x=(-yy1010*rx(jp,ip)+yyy10*rx(i,ip))*yy10
3136 y10y=(-yy1010*ry(jp,ip)+yyy10*ry(i,ip))*yy10
3137 y10z=(-yy1010*rz(jp,ip)+yyy10*rz(i,ip))*yy10
3139 sx=y66x+y8x+y9x+y10x
3140 sy=y66y+y8y+y9y+y10y
3141 sz=y66z+y8z+y9z+y10z
3150 shefx(i,6)=shefx(i,6)-sx*vbetam(im,j)
3151 $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3152 shefy(i,6)=shefy(i,6)-sy*vbetam(im,j)
3153 $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3154 shefz(i,6)=shefz(i,6)-sz*vbetam(im,j)
3155 $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3157 ! shefx(i,6)=shefx(i,6)
3158 ! $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
3159 ! shefy(i,6)=shefy(i,6)
3160 ! $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
3161 ! shefz(i,6)=shefz(i,6)
3162 ! $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
3172 c-----------------------------------------------------------------------
3173 subroutine sheetforce11
3176 parameter(maxca=800)
3177 real*8 dfa_cutoff,dfa_cutoff_delta
3178 parameter(dfa_cutoff=15.5d0)
3179 parameter(dfa_cutoff_delta=0.5d0)
3180 cc**********************************************************************
3181 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3182 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3183 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3184 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3185 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3186 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3187 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3188 real*8 rx(maxca,maxca)
3189 real*8 ry(maxca,maxca),rz(maxca,maxca)
3190 real*8 bx(maxca),by(maxca),bz(maxca)
3191 real*8 dis(maxca,maxca)
3192 real*8 shefx(maxca,12),shefy(maxca,12)
3193 real*8 shefz(maxca,12)
3194 real*8 dp45,dm45,w_beta
3195 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3196 $ c00,s00,ulnex,dnex
3197 integer inb,nmax,iselect
3198 cc**********************************************************************
3199 common /phys1/ inb,nmax,iselect
3201 common /difvec/ rx,ry,rz
3202 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3203 $ c00,s00,ulnex,dnex
3204 common /sheconst/ dp45,dm45,w_beta
3205 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3206 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3207 common /shef/ shefx,shefy,shefz
3208 ci integer istrand(maxca,maxca)
3209 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3210 ci common /shetest/ istrand,istrand_p,istrand_m
3211 C********************************************************************************
3213 integer j,jm,jmm,ip,i,ipp
3214 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3215 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y
3216 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
3217 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y
3218 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy4,yyy5a,yyy5b,yy6
3219 real*8 yyy9a,yyy9b,y5z,y66z,y9z,yyy8
3220 real*8 e_gcont,fprim_gcont
3221 C********************************************************************************
3228 if (dis(i,jmm).lt.dfa_cutoff) then
3229 call gcont(dis(i,jmm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3230 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3235 ci if(istrand(i,jmm).eq.1
3236 ci & .and.(istrand_p(i,jmm)+istrand_m(i,jmm)).ge.1) then
3239 yy1=-(dis(ipp,j)-ulhb)/dlhb
3240 y1x=rx(ipp,j)/dis(ipp,j)
3241 y1y=ry(ipp,j)/dis(ipp,j)
3242 y1z=rz(ipp,j)/dis(ipp,j)
3247 yy33=1.0D0/(dis(ip,jm)*dis(jm,j))
3248 yyy3=pin2(i,jmm)/(dis(jm,j)**2)
3249 yy3=-pin2(i,jmm)/dshe
3250 y3x=(yy33*rx(ip,jm)-yyy3*rx(jm,j))*yy3
3251 y3y=(yy33*ry(ip,jm)-yyy3*ry(jm,j))*yy3
3252 y3z=(yy33*rz(ip,jm)-yyy3*rz(jm,j))*yy3
3254 yy44=1.0D0/(dis(ipp,j)*dis(ip,ipp))
3255 yyy4=pin3(i,jmm)/(dis(ipp,j)**2)
3256 yy4=-pin3(i,jmm)/dshe
3257 y4x=(yy44*rx(ip,ipp)-yyy4*rx(ipp,j))*yy4
3258 y4y=(yy44*ry(ip,ipp)-yyy4*ry(ipp,j))*yy4
3259 y4z=(yy44*rz(ip,ipp)-yyy4*rz(ipp,j))*yy4
3261 yy55=1.0D0/(dis(ipp,j)*dis(jm,j))
3262 yyy5a=pin4(i,jmm)/(dis(ipp,j)**2)
3263 yyy5b=pin4(i,jmm)/(dis(jm,j)**2)
3264 yy5=-pin4(i,jmm)/dshe
3265 y5x=(yy55*(rx(jm,j)+rx(ipp,j))-yyy5a*rx(ipp,j)
3266 $ -yyy5b*rx(jm,j))*yy5
3267 y5y=(yy55*(ry(jm,j)+ry(ipp,j))-yyy5a*ry(ipp,j)
3268 $ -yyy5b*ry(jm,j))*yy5
3269 y5z=(yy55*(rz(jm,j)+rz(ipp,j))-yyy5a*rz(ipp,j)
3270 $ -yyy5b*rz(jm,j))*yy5
3283 shefx(j,11)=shefx(j,11)-sx*vbetap(i,jmm)
3284 $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3285 shefy(j,11)=shefy(j,11)-sy*vbetap(i,jmm)
3286 $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3287 shefz(j,11)=shefz(j,11)-sz*vbetap(i,jmm)
3288 $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3290 ! shefx(j,11)=shefx(j,11)
3291 ! $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
3292 ! shefy(j,11)=shefy(j,11)
3293 ! $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
3294 ! shefz(j,11)=shefz(j,11)
3295 ! $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
3297 yy6=-(dis(ip,j)-uldhb)/dldhb
3298 y6x=rx(ip,j)/dis(ip,j)
3299 y6y=ry(ip,j)/dis(ip,j)
3300 y6z=rz(ip,j)/dis(ip,j)
3305 yy88=1.0D0/(dis(ip,j)*dis(ip,ipp))
3306 yyy8=pina1(i,jmm)/(dis(ip,j)**2)
3307 yy8=-pina1(i,jmm)/dshe
3308 y8x=(yy88*rx(ip,ipp)-yyy8*rx(ip,j))*yy8
3309 y8y=(yy88*ry(ip,ipp)-yyy8*ry(ip,j))*yy8
3310 y8z=(yy88*rz(ip,ipp)-yyy8*rz(ip,j))*yy8
3312 yy99=1.0D0/(dis(ip,j)*dis(jm,j))
3313 yyy9a=pina2(i,jmm)/(dis(ip,j)**2)
3314 yyy9b=pina2(i,jmm)/(dis(jm,j)**2)
3315 yy9=-pina2(i,jmm)/dshe
3316 y9x=(yy99*(rx(jm,j)+rx(ip,j))-yyy9a*rx(ip,j)
3317 $ -yyy9b*rx(jm,j))*yy9
3318 y9y=(yy99*(ry(jm,j)+ry(ip,j))-yyy9a*ry(ip,j)
3319 $ -yyy9b*ry(jm,j))*yy9
3320 y9z=(yy99*(rz(jm,j)+rz(ip,j))-yyy9a*rz(ip,j)
3321 $ -yyy9b*rz(jm,j))*yy9
3323 yy1010=1.0D0/(dis(jm,ipp)*dis(jm,j))
3324 yyy10=pina4(i,jmm)/(dis(jm,j)**2)
3325 yy10=-pina4(i,jmm)/dshe
3326 y10x=(yy1010*rx(jm,ipp)-yyy10*rx(jm,j))*yy10
3327 y10y=(yy1010*ry(jm,ipp)-yyy10*ry(jm,j))*yy10
3328 y10z=(yy1010*rz(jm,ipp)-yyy10*rz(jm,j))*yy10
3330 sx=y66x+y8x+y9x+y10x
3331 sy=y66y+y8y+y9y+y10y
3332 sz=y66z+y8z+y9z+y10z
3341 shefx(j,11)=shefx(j,11)-sx*vbetam(i,jmm)
3342 $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3343 shefy(j,11)=shefy(j,11)-sy*vbetam(i,jmm)
3344 $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3345 shefz(j,11)=shefz(j,11)-sz*vbetam(i,jmm)
3346 $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3348 ! shefx(j,11)=shefx(j,11)
3349 ! $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
3350 ! shefy(j,11)=shefy(j,11)
3351 ! $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
3352 ! shefz(j,11)=shefz(j,11)
3353 ! $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
3363 c-----------------------------------------------------------------------
3364 subroutine sheetforce12
3367 parameter(maxca=800)
3368 real*8 dfa_cutoff,dfa_cutoff_delta
3369 parameter(dfa_cutoff=15.5d0)
3370 parameter(dfa_cutoff_delta=0.5d0)
3371 cc**********************************************************************
3372 real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
3373 real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
3374 real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
3375 real*8 pin1(maxca,maxca),pin2(maxca,maxca)
3376 real*8 pin3(maxca,maxca),pin4(maxca,maxca)
3377 real*8 pina1(maxca,maxca),pina2(maxca,maxca)
3378 real*8 pina3(maxca,maxca),pina4(maxca,maxca)
3379 real*8 rx(maxca,maxca)
3380 real*8 ry(maxca,maxca),rz(maxca,maxca)
3381 real*8 bx(maxca),by(maxca),bz(maxca)
3382 real*8 dis(maxca,maxca)
3383 real*8 shefx(maxca,12),shefy(maxca,12)
3384 real*8 shefz(maxca,12)
3385 real*8 dp45,dm45,w_beta
3386 real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
3387 $ c00,s00,ulnex,dnex
3388 integer inb,nmax,iselect
3389 cc**********************************************************************
3390 common /phys1/ inb,nmax,iselect
3392 common /difvec/ rx,ry,rz
3393 common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
3394 $ c00,s00,ulnex,dnex
3395 common /sheconst/ dp45,dm45,w_beta
3396 common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
3397 common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
3398 common /shef/ shefx,shefy,shefz
3399 ci integer istrand(maxca,maxca)
3400 ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
3401 ci common /shetest/ istrand,istrand_p,istrand_m
3402 cc**********************************************************************
3404 integer j,jm,jmm,ip,i,ipp,jp
3405 real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
3406 real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
3407 real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y,y66z
3408 real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
3409 real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy10a,yyy10b,yy6,yyy8
3410 real*8 e_gcont,fprim_gcont
3411 !c*************************************************************************c
3417 if (dis(i,jm).lt.dfa_cutoff) then
3418 call gcont(dis(i,jm),dfa_cutoff-dfa_cutoff_delta,1.0D0,
3419 & dfa_cutoff_delta,e_gcont,fprim_gcont)
3424 ci if(istrand(i,jm).eq.1
3425 ci & .and.(istrand_p(i,jm)+istrand_m(i,jm)).ge.1) then
3428 yy1=-(dis(ip,j)-ulhb)/dlhb
3429 y1x=rx(ip,j)/dis(ip,j)
3430 y1y=ry(ip,j)/dis(ip,j)
3431 y1z=rz(ip,j)/dis(ip,j)
3436 yy33=1.0D0/(dis(ip,j)*dis(ip,ipp))
3437 yyy3=pin1(i,jm)/(dis(ip,j)**2)
3438 yy3=-pin1(i,jm)/dshe
3439 y3x=(yy33*rx(ip,ipp)-yyy3*rx(ip,j))*yy3
3440 y3y=(yy33*ry(ip,ipp)-yyy3*ry(ip,j))*yy3
3441 y3z=(yy33*rz(ip,ipp)-yyy3*rz(ip,j))*yy3
3442 yy44=1.0D0/(dis(ip,j)*dis(j,jp))
3444 yyy4a=pin2(i,jm)/(dis(ip,j)**2)
3445 yyy4b=pin2(i,jm)/(dis(j,jp)**2)
3446 yy4=-pin2(i,jm)/dshe
3447 y4x=(yy44*(rx(j,jp)-rx(ip,j))-yyy4a*rx(ip,j)
3448 $ +yyy4b*rx(j,jp))*yy4
3449 y4y=(yy44*(ry(j,jp)-ry(ip,j))-yyy4a*ry(ip,j)
3450 $ +yyy4b*ry(j,jp))*yy4
3451 y4z=(yy44*(rz(j,jp)-rz(ip,j))-yyy4a*rz(ip,j)
3452 $ +yyy4b*rz(j,jp))*yy4
3454 yy55=1.0D0/(dis(ipp,jp)*dis(j,jp))
3455 yyy5=pin4(i,jm)/(dis(j,jp)**2)
3456 yy5=-pin4(i,jm)/dshe
3457 y5x=(-yy55*rx(ipp,jp)+yyy5*rx(j,jp))*yy5
3458 y5y=(-yy55*ry(ipp,jp)+yyy5*ry(j,jp))*yy5
3459 y5z=(-yy55*rz(ipp,jp)+yyy5*rz(j,jp))*yy5
3472 shefx(j,12)=shefx(j,12)-sx*vbetap(i,jm)
3473 $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3474 shefy(j,12)=shefy(j,12)-sy*vbetap(i,jm)
3475 $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3476 shefz(j,12)=shefz(j,12)-sz*vbetap(i,jm)
3477 $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3479 ! shefx(j,12)=shefx(j,12)
3480 ! $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
3481 ! shefy(j,12)=shefy(j,12)
3482 ! $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
3483 ! shefz(j,12)=shefz(j,12)
3484 ! $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
3486 yy6=-(dis(ipp,j)-uldhb)/dldhb
3487 y6x=rx(ipp,j)/dis(ipp,j)
3488 y6y=ry(ipp,j)/dis(ipp,j)
3489 y6z=rz(ipp,j)/dis(ipp,j)
3494 yy88=1.0D0/(dis(ip,jp)*dis(j,jp))
3495 yyy8=pina2(i,jm)/(dis(j,jp)**2)
3496 yy8=-pina2(i,jm)/dshe
3497 y8x=(-yy88*rx(ip,jp)+yyy8*rx(j,jp))*yy8
3498 y8y=(-yy88*ry(ip,jp)+yyy8*ry(j,jp))*yy8
3499 y8z=(-yy88*rz(ip,jp)+yyy8*rz(j,jp))*yy8
3501 yy99=1.0D0/(dis(j,ipp)*dis(ip,ipp))
3502 yyy9=pina3(i,jm)/(dis(j,ipp)**2)
3503 yy9=-pina3(i,jm)/dshe
3504 y9x=(-yy99*rx(ip,ipp)+yyy9*rx(j,ipp))*yy9
3505 y9y=(-yy99*ry(ip,ipp)+yyy9*ry(j,ipp))*yy9
3506 y9z=(-yy99*rz(ip,ipp)+yyy9*rz(j,ipp))*yy9
3508 yy1010=1.0D0/(dis(j,ipp)*dis(j,jp))
3509 yyy10a=pina4(i,jm)/(dis(j,ipp)**2)
3510 yyy10b=pina4(i,jm)/(dis(j,jp)**2)
3511 yy10=-pina4(i,jm)/dshe
3512 y10x=(-yy1010*(rx(j,ipp)+rx(j,jp))+yyy10a*rx(j,ipp)
3513 $ +yyy10b*rx(j,jp))*yy10
3514 y10y=(-yy1010*(ry(j,ipp)+ry(j,jp))+yyy10a*ry(j,ipp)
3515 $ +yyy10b*ry(j,jp))*yy10
3516 y10z=(-yy1010*(rz(j,ipp)+rz(j,jp))+yyy10a*rz(j,ipp)
3517 $ +yyy10b*rz(j,jp))*yy10
3519 sx=y66x+y8x+y9x+y10x
3520 sy=y66y+y8y+y9y+y10y
3521 sz=y66z+y8z+y9z+y10z
3530 shefx(j,12)=shefx(j,12)-sx*vbetam(i,jm)
3531 $ -sx1*vbetam1(i,jm)-sx2*vbetam2(i,jm)
3532 shefy(j,12)=shefy(j,12)-sy*vbetam(i,jm)
3533 $ -sy1*vbetam1(i,jm)-sy2*vbetam2(i,jm)
3534 shefz(j,12)=shefz(j,12)-sz*vbetam(i,jm)
3535 $ -sz1*vbetam1(i,jm)-sz2*vbetam2(i,jm)
3546 C===============================================================================