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Update headers from AmberTools 15.
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@swails
swails committed Jun 24, 2015
1 parent 1430f4d commit 79f42b6
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Showing 2 changed files with 51 additions and 36 deletions.
83 changes: 49 additions & 34 deletions include/md.h
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Original file line number Diff line number Diff line change
Expand Up @@ -11,35 +11,37 @@ integer BC_MDR ! size in Reals of common block mdr

integer nrp,nspm,ig,ntx,ntcx, &!5
ntxo,ntt,ntp,ntr,init, &!10
ntcm,nscm,isolvp,nsolut,klambda, &!15
ntc,ntcc,ntf,ntid,ntn, &!20
ntnb,nsnb,ndfmin,nstlim,nrc, &!25
ntrx,npscal,imin,maxcyc,ncyc, &!30
ntmin,irest,jfastw,barostat, &!34
ibgwat,ienwat,iorwat,mcbarint, &!38
iwatpr,nsolw,igb,alpb,iyammp, &!43
gbsa,vrand,iwrap,nrespa,irespa,nrespai,icfe, &!50
rbornstat,ivcap,iconstreff, &!53
neb,vv,tmode,ipol,iesp,ievb,nodeid,num_noshake, &!61
idecomp,icnstph,ntcnstph,maxdup,numexchg,repcrd,numwatkeep,hybridgb, &!69
ibgion,ienion,profile_mpi,lj1264, &!73
ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, &!79
csurften, ninterface, no_ntt3_sync !82
ntcm,nscm,nsolut,klambda, &!14
ntc,ntcc,ntf,ntid,ntn, &!19
ntnb,nsnb,ndfmin,nstlim,nrc, &!24
ntrx,npscal,imin,maxcyc,ncyc, &!29
ntmin,irest,jfastw,barostat, &!33
ibgwat,ienwat,iorwat,mcbarint, &!37
iwatpr,nsolw,igb,alpb,iyammp, &!42
gbsa,vrand,iwrap,nrespa,irespa,nrespai,icfe, &!49
rbornstat,ivcap,iconstreff, &!52
neb,vv,tmode,ipol,iesp,ievb,nodeid,num_noshake, &!60
idecomp,icnstph,ntcnstph,maxdup,numexchg,repcrd,numwatkeep,hybridgb, &!68
ibgion,ienion,profile_mpi,lj1264, &!72
ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, &!78
csurften,ninterface,no_ntt3_sync,nkija,idistr, &!83
nucat !84

common/mdi/nrp,nspm,ig, & !3
ntx,ntcx,ntxo,ntt,ntp,ntr,init,ntcm,nscm, & !12
isolvp,nsolut,ntc,ntcc,ntf,ntid,ntn,ntnb,nsnb,ndfmin, & !22
nstlim,nrc,ntrx,npscal,imin,maxcyc,ncyc,ntmin, & !30
irest,jfastw,ibgwat,ienwat,iorwat, & !35
iwatpr,nsolw,igb,alpb,iyammp,gbsa,vrand,numexchg,repcrd, & !44
numwatkeep,hybridgb,barostat,mcbarint, & !48
iwrap,nrespa,irespa,nrespai,icfe,rbornstat, & !54
ivcap,iconstreff,idecomp,klambda,icnstph,ntcnstph,maxdup,neb,vv, &!63
tmode,ipol,iesp,ievb,nodeid,num_noshake,ibgion,ienion, & !71
profile_mpi,lj1264,ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, &!79
csurften, ninterface, no_ntt3_sync !82
nsolut,ntc,ntcc,ntf,ntid,ntn,ntnb,nsnb,ndfmin, & !21
nstlim,nrc,ntrx,npscal,imin,maxcyc,ncyc,ntmin, & !29
irest,jfastw,ibgwat,ienwat,iorwat, & !34
iwatpr,nsolw,igb,alpb,iyammp,gbsa,vrand,numexchg,repcrd, & !43
numwatkeep,hybridgb,barostat,mcbarint, & !47
iwrap,nrespa,irespa,nrespai,icfe,rbornstat, & !53
ivcap,iconstreff,idecomp,klambda,icnstph,ntcnstph,maxdup,neb,vv, &!62
tmode,ipol,iesp,ievb,nodeid,num_noshake,ibgion,ienion, & !70
profile_mpi,lj1264,ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, &!78
csurften,ninterface,no_ntt3_sync,nkija,idistr, &!83
nucat !84

parameter (BC_MDI=82) ! Number of elements in the common block;
parameter (BC_MDI=84) ! Number of elements in the common block;
! Be sure to update if you change things

! ... floats:
Expand All @@ -50,29 +52,43 @@ _REAL_ t,dt,temp0,tautp,pres0,comp,taup,temp,tempi, & !9
gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon, & !38
solvph,rgbmax,fsmax,restraint_wt, & !42
skmin,skmax,vfac,gbneckscale,v11,v12,v22,kevb,evbt,Arad, & !52
gbalphaH,gbbetaH,gbgammaH, & !55 Hai Nguyen
gbalphaH,gbbetaH,gbgammaH, & !55 igb 8 pars
gbalphaC,gbbetaC,gbgammaC, & !58
gbalphaN,gbbetaN,gbgammaN, & !61
gbalphaOS,gbbetaOS,gbgammaOS, & !64 Hai Nguyen
gbalphaOS,gbbetaOS,gbgammaOS, & !64
gbalphaP,gbbetaP,gbgammaP, & !67
Sh,Sc,Sn,So,Ss,Sp, & ! 73 Hai Nguyen
gamma_ten !74
Sh,Sc,Sn,So,Ss,Sp, & ! 73 end igb 8 pars
gamma_ten, & !74
gb_alpha_hnu, gb_beta_hnu, gb_gamma_hnu, & !77 ! GBneck2nu pars
gb_alpha_cnu, gb_beta_cnu, gb_gamma_cnu, & !80
gb_alpha_nnu, gb_beta_nnu, gb_gamma_nnu, & !83
gb_alpha_osnu, gb_beta_osnu, gb_gamma_osnu, & !86
gb_alpha_pnu, gb_beta_pnu, gb_gamma_pnu, & !89
screen_hnu, screen_cnu, screen_nnu, screen_onu, & !93
screen_pnu !94 ! end GBneck2nu pars

common/mdr/t,dt,temp0,tautp,pres0,comp,taup,temp,tempi, & !9
tol,taur,dx0,drms,vlimit,rbtarg,tmass,tmassinv, & !25
kappa,offset,surften,gamma_ln,extdiel,intdiel,rdt, & !32
gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon, & !38
solvph,rgbmax,fsmax,restraint_wt,skmin,skmax,vfac,gbneckscale, &!46
v11,v12,v22,kevb,evbt,Arad, & !52
gbalphaH,gbbetaH,gbgammaH, & !55 !Hai Nguyen: add igb 8 parameters
gbalphaH,gbbetaH,gbgammaH, & !55 !igb 8 pars
gbalphaC,gbbetaC,gbgammaC, & !58
gbalphaN,gbbetaN,gbgammaN, & !61
gbalphaOS,gbbetaOS,gbgammaOS, & !64
gbalphaP,gbbetaP,gbgammaP, & !67
Sh,Sc,Sn,So,Ss,Sp, & !73
gamma_ten !74
Sh,Sc,Sn,So,Ss,Sp, & !73 end igb 8 pars
gamma_ten, & !74
gb_alpha_hnu, gb_beta_hnu, gb_gamma_hnu, & !77 ! GBneck2nu pars
gb_alpha_cnu, gb_beta_cnu, gb_gamma_cnu, & !80
gb_alpha_nnu, gb_beta_nnu, gb_gamma_nnu, & !83
gb_alpha_osnu, gb_beta_osnu, gb_gamma_osnu, & !86
gb_alpha_pnu, gb_beta_pnu, gb_gamma_pnu, & !89
screen_hnu, screen_cnu, screen_nnu, screen_onu, & !93
screen_pnu !94 ! end GBneck2nu pars

parameter (BC_MDR=74) ! Number of elements in the common block;
parameter (BC_MDR=94) ! Number of elements in the common block;
! Be sure to update if you change things

! ... strings:
Expand All @@ -84,4 +100,3 @@ common/mds/ restraintmask,bellymask,tgtfitmask,tgtrmsmask,noshakemask,crgmask,
iwtnm,iowtnm,ihwtnm(2),iwrap_mask

!-------------END md.h ------------------------------------------------

4 changes: 2 additions & 2 deletions include/memory.h
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Original file line number Diff line number Diff line change
Expand Up @@ -65,5 +65,5 @@ common/memory/ &
! Modified by WJM
!Hai Nguyen: add GB arrays here

! BC_MEMORY is the size of the MEMORY common block
#define BC_MEMORY 156
! MEMORY_H_BC_MEMORY is the size of the MEMORY common block
#define MEMORY_H_BC_MEMORY 156

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