! -*- f90 -*- ! Note: the context of this file is case sensitive. subroutine maxlik_init(nvarr,xrange,comm) ! in zscorez.F integer intent(out) :: nvarr double precision dimension(1000,2),intent(out) :: xrange integer intent(in) :: comm integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: all_comm integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii double precision dimension(1000) :: x_up double precision dimension(1000) :: x_low character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname integer :: nparmset integer :: myparm character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile integer :: number_of_variables character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,all_comm,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /xbound/ x_up,x_low common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /optim/ nparmset,myparm common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /patch/ number_of_variables common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar end subroutine maxlik_init subroutine maxlik_optim(x,fmin) ! in zscorez.F double precision dimension(1000),intent(inout) :: x double precision intent(out) :: fmin integer :: nprocs integer :: master integer :: master1 integer :: me integer :: comm1 integer :: me1 integer :: nprocs1 integer :: all_comm integer :: wham_comm integer dimension(2049,4) :: indstart integer dimension(2049,4) :: indend integer dimension(2049,4) :: idispl integer dimension(2049,4) :: scount integer dimension(2049) :: indstart_map integer dimension(2049) :: indend_map integer dimension(2049) :: idispl_map integer dimension(2049) :: scount_map integer dimension(200000,4) :: i2ii character*256 :: thetname character*256 :: rotname character*256 :: torname character*256 :: tordname character*256 :: bondname character*256 :: fouriername character*256 :: elename character*256 :: sidename character*256 :: scpname character*256 :: sccorname character*256 :: patname integer :: nparmset integer :: myparm character*256 :: outname character*256 :: intname character*256 :: pdbname character*256 :: mol2name character*256 :: statname character*256 :: intinname character*256 :: entname character*256 :: restartname character*256 :: prefix character*3 :: pot character*256 :: scratchdir character*256 :: sidepname character*256 :: liptranname character dimension(10,4,256),intent(c) :: pdbfile integer :: number_of_variables character*256 :: csa_rbank character*256 :: csa_seed character*256 :: csa_history character*256 :: csa_bank character*256 :: csa_bank1 character*256 :: csa_alpha character*256 :: csa_alpha1 character*256 :: csa_bankt character*256 :: csa_int character*256 :: csa_bank_reminimized character*256 :: csa_native_int character*256 :: csa_in integer :: icsa_rbank integer :: icsa_seed integer :: icsa_history integer :: icsa_bank integer :: icsa_bank1 integer :: icsa_alpha integer :: icsa_alpha1 integer :: icsa_bankt integer :: icsa_int integer :: icsa_bank_reminimized integer :: icsa_native_int integer :: icsa_in integer :: inp integer :: iout integer :: igeom integer :: intin integer :: ipdb integer :: imol2 integer :: ipdbin integer :: ithep integer :: irotam integer :: itorp integer :: itordp integer :: ifourier integer :: ielep integer :: isidep integer :: iscpp integer :: isccor integer :: icbase integer :: istat integer :: ientin integer :: ientout integer :: isidep1 integer :: ibond integer :: iliptranpar common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,all_comm,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname common /optim/ nparmset,myparm common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile common /patch/ number_of_variables common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar end subroutine maxlik_optim ! This file was auto-generated with f2py (version:2). ! See http://cens.ioc.ee/projects/f2py2e/