FreeEnergyMain.C File Reference

#include <string.h>
#include <iostream.h>
#include <strstream.h>
#include "FreeEnergyEnums.h"
#include "FreeEnergyAssert.h"
#include "FreeEnergyGroup.h"
#include "Vector.h"
#include "FreeEnergyVector.h"
#include "FreeEnergyRestrain.h"
#include "FreeEnergyRMgr.h"
#include "FreeEnergyLambda.h"
#include "FreeEnergyLambdMgr.h"
#include "GlobalMasterFreeEnergy.h"

Go to the source code of this file.

Functions

void main ()


Function Documentation

void main (  ) 

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 27 of file FreeEnergyMain.C.

References GlobalMasterFreeEnergy::user_calculate(), and GlobalMasterFreeEnergy::user_initialize().

00027             {
00028 
00029   GlobalMasterFreeEnergy  CFE;
00030 
00031   char  AStr[] =
00032   "urestraint { \
00033      posi (sn, 1) kf=20 ref=(,   0,0,0) \
00034      dist (sn, 1) (sn, 2) kf= 10, ref = 10 \
00035      angl (sn, 1) (sn, 2) (sn, 3) kf=5, ref=180 \
00036      dihe (sn,1)(sn 2)(sn,3)(sn 4),barr=10 ref=90 \
00037      posi bound group { (sn1, 1) to (sn1, 3) }, kf=10, low = (1,2, 3 4) \
00038      dist bound (sn1, 1, cb) (sn1, 2, cb) kf=5, hi=10 \
00039      angle bound group { (sn, 1) (sn, 3) } (sn, 5), (sn, 6), kf = 3,low=90 \
00040      dihe bound (sn, 1) (sn,2) (sn 3),(sn ,4) gap=5, low=5, hi = 10, delta= 2 \
00041      posi pmf (sn, 1, ca) kf=10, low=(1,2,3), high = ( 4 5 6) \
00042      dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10  low = 3  hi=2 \
00043      angle pmf (sn 1 ca) (sn 2 ca) group {(sn 3 ca) (sn 4 ca)} kf=1 low=90 hi=180 \
00044      dihe pmf (sn 1) (sn 2) (sn,3,ca) (sn,4,ca) barr= 5, low = 45  hi=135 \
00045    } \
00046    urestraint { \
00047      dist pmf group { (insulin, 10) to (insulin, 15) } \
00048               group { (insulin, 30) to (insulin, 35) } kf=20, low=20, hi=10 \
00049    } \
00050    pmf { \
00051      task = grow, \
00052      time = 30 fs \
00053      print = 8.fs\
00054    } \
00055    mcti { \
00056      task = up, \
00057      time = 30fs \
00058      print = 4fs \
00059    } \
00060    urestraint { \
00061      dist (insulin, 10, ca) (insulin, 20, cb) kf = 10 ref=3; \
00062    } \
00063    urestraint { \
00064      angle (insulin,10) (insulin,20) (insulin,30) kf=10 ref=3; \
00065      dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10  low = 3  hi=2 \
00066    } \
00067    pmf { \
00068      task = down \
00069    } \
00070    pmf { \
00071      task = fade \
00072    } \
00073    mcti{\
00074      task=stepup; \
00075      equiltime=12 fs \
00076      accumtime = 12fs \
00077      numsteps \
00078      3 \
00079    } \
00080    pmf { \
00081      task = stop \
00082      time = 200 fs \
00083      print = 25 fs \
00084    } \
00085    pmf { \
00086      task = nogrow \
00087      time = 205 fs \
00088      print = 27 fs \
00089    } \
00090    pmf { \
00091      task = stop \
00092      lambda = 0.88 \
00093    } \
00094    pmf { \
00095      task = nogrow \
00096      lambda = 0.55 \
00097    } \
00098    pmf { \
00099      task = nogrow \
00100      lambdat=.44 \
00101    } \
00102    pmf { \
00103      task = stop \
00104      lambda=.33 \
00105    } \
00106    pmf { \
00107      task = up \
00108      time = 3ps \
00109      lambda = 1.0 \
00110      lambdat = 0.5 \
00111      print = 40.fs \
00112      accumtime = 100. fs \
00113      equiltime = 4 \
00114    } \
00115    ";
00116 
00117   // put everything into the istrstream
00118   istrstream* pInput;
00119   pInput = new istrstream(AStr);
00120   CFE.SetConfig(pInput);
00121   CFE.user_initialize();
00122   
00123   // this is what's executed every time-step
00124   int  SomeNum = 10000;
00125   for (int i=0; i<SomeNum; i++) {
00126     CFE.user_calculate();
00127   }
00128 
00129 }


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