adding some param and control

diff --git a/PARAM/fourier_opt.parm.1e0l_1enh_iter1-a_hier4_gap4_cum_shan10dcvr b/PARAM/fourier_opt.parm.1e0l_1enh_iter1-a_hier4_gap4_cum_shan10dcvr
new file mode 100644 (file)
index 0000000..1d0f10d
--- /dev/null
+++ b/PARAM/fourier_opt.parm.1e0l_1enh_iter1-a_hier4_gap4_cum_shan10dcvr
@@ -0,0 +1,43 @@
+    3     # Number of local interaction types
+Gly
+   0.000000000000000
+   0.776612667116258
+   0.180007406197395
+   0.000000000000000
+   0.000000000000000
+   2.373462483972307
+  -0.927962753087420
+   0.000000000000000
+   0.000000000000000
+   1.232391086511693
+  -0.301309665878693
+   0.000000000000000
+   0.000000000000000
+Ala
+   0.000000000000000
+   0.534534859728887
+  -0.234499595726854
+  -0.856605364096114
+   1.592444452734509
+  -2.089734050079038
+   2.302365702770721
+  -0.532502145482045
+  -1.596421505165690
+   1.270742391163819
+   0.383344846384444
+  -0.581625032727691
+   0.383892980467839
+Pro
+   0.000000000000000
+  -1.217990763570525
+   0.036014872658386
+  -0.667781476044440
+   1.059569618849567
+  -1.548870000000000
+   1.914370000000000
+   0.664143000000000
+  -0.454839000000000
+   0.237257741258620
+  -0.031285714826026
+   0.354501398699034
+   0.081897733096335

diff --git a/PARAM/sc_GB_opt.1e0l_1enh_iter7_shance5a_class9_exp_q12 b/PARAM/sc_GB_opt.1e0l_1enh_iter7_shance5a_class9_exp_q12
new file mode 100644 (file)
index 0000000..45578fd
--- /dev/null
+++ b/PARAM/sc_GB_opt.1e0l_1enh_iter7_shance5a_class9_exp_q12
@@ -0,0 +1,244 @@
+    4    6
+   5.605353726100000   6.220003215400000   6.215989849600000   6.438696896300000
+   6.209810123100000   5.959637479800000   5.431022266200000   4.879008525700000
+   5.263842382200000   5.496195412400000   4.292812416200000   4.358225054000000
+   4.266775592100000   3.681384595800000   3.540542964700000   3.702698591200000
+   4.717759615600000   3.381199222700000   3.793608545800000   4.515749058500000
+        6.2200032154        6.2159898496        5.2638423822        5.2638423822
+   
+   6.629674668000000   3.150620062861662   7.021009944667282   6.197761691273066
+   5.079780322392677   6.142519242300000   3.895977826090467   3.057887459769197
+   4.695739836899391   3.045226338330234   3.660543430110947   4.906165445263210
+   2.791642552603660   1.621110272900719   2.799574419300000   4.816426855300000
+   2.370674949270219   3.884912182904534   4.645743255500000        6.6296746680
+        6.6717260508        5.4858936024        5.4858936024
+
+   2.613142542740431   2.318945555910309   4.468617361684211   2.609656795312243
+   3.047626447074311   2.105118270286981  -0.002692639950067   1.365884972431415
+   1.745354535447857   0.002259092790425   1.671369697773590   1.430992185080321
+   0.023657754153923   3.010635482615414   2.681361243261458   2.363937731282124
+   0.009317049587808   0.081164582683819        6.6717260508        6.6424306340
+        5.2914044780        5.2914044780
+
+   2.197495830335155   0.494421550138462   4.582931657159890   2.858900637728081
+   2.636084131869437   2.539247726544535  -2.511546537012502  -0.805461379825402
+   0.184620767372610   0.704396663783542   3.395899823819741   2.411059403280481
+   1.771213000543424   3.864752062532702   1.824481868460162   0.802517906082478
+   4.114511899409525        6.8168876945        6.9715947250        5.8845382769
+        5.8845382769
+
+   1.455216273041676  -0.051092975373012   1.001389901463406   1.043815853697465
+   0.102695223724174   0.003314453953642   0.292217082770381   0.002332671880465
+   1.467385747936115   0.669706636710878  -0.062990728863045   0.795162478118029
+   3.558049006448599   1.874465100388806   0.578298785107507   2.481137491147936
+        6.8378960152        6.9241225787        5.6716968726        5.6716968726
+
+   5.741243604492526  -2.022605545360837   2.288841699748496   5.780132941532768
+  -4.629675062195539   0.175838949578263   0.471180578378593   1.775108099893545
+   2.944703007525478   4.811061614684494   2.191301299278873   4.009206356643173
+   0.034596230463357   0.014554362054335  -0.078047302641698        6.3512039986
+        6.5291325353        5.5515360893        5.5515360893
+
+  -0.564256699357169   1.419378271518356  -0.021493611013584   0.888485200116258
+   0.838422108372554   2.341166165811854   2.340929516890936   3.131925782660859
+   0.001954749635201   2.776968233152268   4.650867246300000   0.994482980730044
+   2.029939272424923   0.835387931902986        6.1425192423        6.1394821460
+        4.7575327777        4.7575327777
+
+   3.131835042595920  -5.567390319528027   0.436347025810127   1.705186796805789
+   2.183184596506204   1.946814292085273   1.452183391841948   2.099882367759622
+  -0.156762915623611   3.343125814753411  -0.005327610826451   2.054512023885497
+   3.615494370637210        5.5200206406        5.4415971840        4.1627149417
+        4.1627149417
+
+  -2.149933015241408   2.784145406118566   0.925547399005345   0.027978358615623
+   2.170756574504007   1.997398015891672   0.871815801347120  -0.245994159582212
+   2.863410468895249   0.324418873891057   2.597849882357684   1.760550189547627
+        5.4858936024        5.2914044780        4.3860654351        4.3860654351
+
+   2.136203117748563   3.680634480344144   1.914577444229094   1.284922743998945
+  -0.387147826869874  -7.029408798291012  -0.267077244203832   5.126752085199419
+  -0.000029991959985  -0.959381453788711  -0.535618055111107        4.9382573262
+        4.7881880526        3.6520014167        3.6520014167
+
+  -3.072069066866039   0.111303829338771   0.968771035457613   0.963910476802877
+   0.799615288631981  -6.053837907520665   2.070407759035996   0.003055995339102
+  -0.039984336352425   3.096787238921189        4.2795129166        4.1302408718
+        3.0264937881        3.0264937881
+
+   0.704833241276459   0.626757075465580   0.200136954274936   1.491377234995564
+  -0.005714007313415   1.174671233709513   0.070131223777697  -1.332108384365994
+  -0.857314405126200        4.0534857018        3.9405275117        2.5680579493
+        2.5680579493
+
+   0.188281606931760  -0.913976714505058  -2.404851657212646   0.068983014984578
+   1.680327505800000  -0.002348390786181  -0.684018160994493   1.536577907330225
+        4.2086428525        3.9022731880        2.5001857370        2.5001857370
+
+  -1.407248028174495   0.551799228001381   1.773242190615293   0.078357579868221
+  -0.326430521808148   0.010915426015236  -0.184074947807089        3.5388086279
+        3.6078928145        2.1393094782        2.1393094782
+
+  -2.083819252404578  -3.685214169918722   1.071505323254014  -0.001535691754939
+   0.007770934182817  -0.438827916533508        3.4209730327        3.0809713206
+        1.4707077389        1.4707077389
+
+  -1.397996047062832   0.263585152937208   2.621666401813668   2.437255298470693
+   1.840640609534154        2.7995744193        3.0182595342        1.7373181916
+        1.7373181916
+
+   3.729277869700000   2.294443648100000  -0.070327972331951   3.111577617700000
+        4.8164268553        4.7935507272        3.1045342752        3.1045342752
+
+  -0.139079450368560  -2.614044634445712   0.532012722148473        3.8790755071
+        3.8711928134        2.0152329038        2.0152329038
+
+  -1.710101822631033   1.741253611565563        3.5878262177        3.6826168780
+        1.8196209136        1.8196209136
+
+   4.192796926000000        4.6457432555        4.4872661030        3.6395852546
+        3.6395852546
+  
+        6.6296746680        6.6717260508        5.4858936024        5.4858936024
+
+        6.6424306340        5.2914044780        5.2914044780
+
+        4.3860654351        4.3860654351
+
+        4.3860654351
+
+   2.674806001700000   2.733881014500000   2.966464722900000   2.881963673700000
+   3.021073815000000   2.841428615200000   2.477343866000000   2.461194378800000
+   2.465320121300000   2.492508737100000   2.573476775100000   2.456402674400000
+   2.484782528100000   2.488928923300000   2.508951764500000   2.508333838300000
+   2.422062272300000   2.271460977000000   2.452070308900000   2.702612978800000
+        2.7338810145        2.9664647229        2.4653201213        2.4653201213
+
+   4.927215476100000   5.105428423000000   4.207351616500000   4.851397283700000
+   2.784887529300000   3.582986163400000   7.866021757600000   7.429920984700000
+   1.962593983200000   0.798776956900000   4.058089968100000   1.888902103200000
+   3.198719702600000   3.267327453800000   2.684813190400000   2.004302740400000
+   6.244634191000000   8.195945209500000  13.474829585800000   2.663237683700000
+        5.1054284230        4.2073516165        1.9625939832        1.9625939832
+
+   0.869902301100000   1.054066001400000   0.938590929800000   1.026327410100000
+   1.083527704500000   1.054318388600000   0.788868699600000   0.898930583300000
+   1.003996287500000   1.242751812800000   0.893280172400000   0.917392899000000
+   1.615769565700000   1.431586037300000   2.049831787900000   1.419961554600000
+   0.993367797100000   1.431962560000000  27.495176328800000   0.778802528600000
+        1.0540660014         .9385909298        1.0039962875        1.0039962875
+
+   0.010369755600000   0.061138567400000   0.044830334600000   0.039283178200000
+   0.085416633800000   0.039889661900000   0.024949656900000   0.023241090800000
+   0.086137910000000  -0.075479418500000  -0.026614602100000  -0.016342909900000
+   0.057216710300000  -0.046860882500000   0.015104845500000   0.008496367800000
+   0.027893039700000   0.007692291100000   0.103353673800000  -0.009825603600000
+        .0611385674         .0448303346         .0861379100         .0861379100
+   2.252000       2.758289       2.828747       2.573807
+   2.573807       2.314337       3.329045       3.123838
+   1.679138       1.245463       2.417517       2.138542
+   2.902927       2.675567       2.916240       2.690005
+   2.934561       3.360153       2.904943       2.252400
+   2.822849       3.512073       2.021838       2.021838
+
+   3.378400       3.464698       3.152444       3.152444
+   2.834641       4.077473       3.826132       2.056637
+   1.525464       2.961017       2.619323       3.555555
+   3.277081       3.571861       3.294765       3.594301
+   4.115573       3.558025       2.758779       3.457474
+   4.301648       2.476383       2.476383
+
+   3.553200       3.232970       3.232970       2.907049
+   4.181627       3.923866       2.109172       1.564431
+   3.036654       2.686231       3.646378       3.360790
+   3.663100       3.378926       3.686114       4.220702
+   3.648911       2.829249       3.545792       4.411529
+   2.539639       2.539639
+
+   2.941600       2.941600       2.645052       3.804760
+   3.570230       1.919084       1.423437       2.762977
+   2.444136       3.317750       3.057901       3.332965
+   3.074402       3.353905       3.840313       3.320055
+   2.574264       3.226230       4.013942       2.310756
+   2.310756
+
+   2.941600       2.645052       3.804760       3.570230
+   1.919084       1.423437       2.762977       2.444136
+   3.317750       3.057901       3.332965       3.074402
+   3.353905       3.840313       3.320055       2.574264
+   3.226230       4.013942       2.310756       2.310756
+
+   2.378400       3.421196       3.210309       1.725618
+   1.279938       2.484436       2.197739       2.983282
+   2.749629       2.996964       2.764467       3.015792
+   3.453165       2.985354       2.314748       2.900988
+   3.609290       2.077805       2.077805
+
+   4.921200       4.617850       2.482205       1.841120
+   3.573723       3.161325       4.291286       3.955188
+   4.310965       3.976531       4.338049       4.967185
+   4.294266       3.329637       4.172909       5.191762
+   2.988806       2.988806
+
+   4.333200       2.329199       1.727631       3.353434
+   2.966456       4.026765       3.711385       4.045231
+   3.731412       4.070646       4.661001       4.029562
+   3.124393       3.915686       4.871735       2.804572
+   2.804572
+
+   1.252000      0.9286429       1.802551       1.594541
+   2.164482       1.994958       2.174409       2.005723
+   2.188069       2.505400       2.165986       1.679436
+   2.104775       2.618674       1.507524       1.507524
+
+  0.6888000       1.337002       1.182715       1.605456
+   1.479715       1.612819       1.487700       1.622951
+   1.858324       1.606571       1.245684       1.561169
+   1.942343       1.118173       1.118173
+
+   2.595200       2.295720       3.116286       2.872216
+   3.130577       2.887715       3.150245       3.607117
+   3.118450       2.417947       3.030323       3.770203
+   2.170439       2.170439
+
+   2.030800       2.756675       2.540769       2.769316
+   2.554480       2.786715       3.190865       2.758589
+   2.138922       2.680631       3.335131       1.919976
+   1.919976
+
+   3.742000       3.448923       3.759161       3.467535
+   3.782778       4.331384       3.744599       2.903442
+   3.638776       4.527216       2.606238       2.606238
+
+   3.178800       3.464740       3.195954       3.486507
+   3.992146       3.451319       2.676042       3.353784
+   4.172640       2.402115       2.402115
+
+  -61.60000      -35.26000       3.800125       48.12500
+   35.00000       2.916757       3.655463       4.547977
+   2.618191       2.618191
+
+  -23.62500       3.505321       39.90000       28.44000
+   2.690483       3.371882       4.195157       2.415078
+   2.415078
+
+   3.824000       4.378585       3.785405       2.935082
+   3.678429       4.576550       2.634640       2.634640
+
+  -1.447000      -28.07000       3.360749       4.211903
+   5.240276       3.016734       3.016734
+ 
+  -76.82000       2.905459       3.641304       4.530360
+   2.608049       2.608049
+
+   2.252800       2.823350       3.512697       2.022197
+   2.022197
+
+   3.538400       4.402332       2.534345       2.534345
+
+   5.477200       3.153127       3.153127
+
+   1.815200       1.815200
+
+   1.815200
+

diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL
index 88d7571..c27bec8 100644 (file)
--- a/source/unres/src_MD-M/COMMON.CONTROL
+++ b/source/unres/src_MD-M/COMMON.CONTROL
@@ -1,6 +1,6 @@
       integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad,
      & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide,
-     & shield_mode,tor_mode,tubelog
+     & shield_mode,tor_mode,tubelog,genconstr
       logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec,
      &                 sideadd,lsecondary,read_cart,unres_pdb,
      &                 vdisulf,searchsc,lmuca,dccart,extconf,out1file,
@@ -11,7 +11,7 @@
      & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint,
      & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
      & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
-     & selfguide,AFMlog,shield_mode,tor_mode,tubelog,
+     & selfguide,AFMlog,shield_mode,tor_mode,tubelog,genconstr,
      & constr_dist,gnorm_check,gradout,split_ene,with_theta_constr,
      & symetr
 C... minim = .true. means DO minimization.

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index d0c10c7..fa4c75a 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -147,6 +147,8 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword
       print *,'AFMlog',AFMlog,selfguide,"KUPA"
       call readi(controlcard,'TUBEMOD',tubelog,0)
       write (iout,*) TUBElog,"TUBEMODE"
+      call readi(controlcard,'GENCONSTR',genconstr,0)
+C      write (iout,*) TUBElog,"TUBEMODE"
       call readi(controlcard,'IPRINT',iprint,0)
 C SHIELD keyword sets if the shielding effect of side-chains is used
 C 0 denots no shielding is used all peptide are equally despite the 
@@ -789,12 +791,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
         Ht=Ht/wsc-0.25*eps(1,1)
-        akcm=akcm*wstrain/wsc
-        akth=akth*wstrain/wsc
-        akct=akct*wstrain/wsc
-        v1ss=v1ss*wstrain/wsc
-        v2ss=v2ss*wstrain/wsc
-        v3ss=v3ss*wstrain/wsc
+        akcm=akcm/wsc
+        akth=akth/wsc
+        akct=akct/wsc
+        v1ss=v1ss/wsc
+        v2ss=v2ss/wsc
+        v3ss=v3ss/wsc
       else
         if (wstrain.ne.0.0) then
          ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
@@ -1527,6 +1529,31 @@ cd      print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
 cd      write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
 cd     & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
 cd     & ' nsup',nsup
+      if (constr_dist.eq.11) then
+             do i=nstart_sup,nstart_sup+nsup-1
+              do j=i+2,nstart_sup+nsup-1
+                 distance=dist(i,j)
+                 if (distance.le.15.0) then
+                 nhpb=nhpb+1
+                 ihpb(nhpb)=i+nstart_seq-nstart_sup
+                 jhpb(nhpb)=j+nstart_seq-nstart_sup
+                 forcon(nhpb)=sqrt(0.04*distance)
+                 fordepth(nhpb)=sqrt(40.0/distance)
+                 dhpb(nhpb)=distance-0.1d0
+                 dhpb1(nhpb)=distance+0.1d0
+                
+#ifdef MPI
+          if (.not.out1file .or. me.eq.king)
+     &    write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+          write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ",
+     &     nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+            endif
+             enddo
+           enddo
+      else
       do i=nstart_sup,nstart_sup+nsup-1
 cd      write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
 cd     &    ' seq_pdb', restyp(itype_pdb(i))
@@ -1537,7 +1564,8 @@ cd     &    ' seq_pdb', restyp(itype_pdb(i))
           forcon(nhpb)=weidis
           dhpb(nhpb)=dist(i,j)
         enddo
-      enddo 
+      enddo
+      endif 
 cd      write (iout,'(a)') 'Distance constraints:' 
 cd      do i=nss+1,nhpb
 cd        ii=ihpb(i)
@@ -2456,6 +2484,10 @@ c-------------------------------------------------------------------------------
       write (iout,*) "Calling read_dist_constr"
 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
 c      call flush(iout)
+      if ((genconstr.gt.0).and.(constr_dist.eq.11)) then
+      call gen_dist_constr
+      go to 1712
+      endif
       call card_concat(controlcard)
       call readi(controlcard,"NFRAG",nfrag_,0)
       call readi(controlcard,"NPAIR",npair_,0)
@@ -2581,6 +2613,7 @@ C          dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
 #endif
 
       enddo
+ 1712 continue
       call flush(iout)
       return
       end