#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.
◆ 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.
33 posi (sn, 1) kf=20 ref=(, 0,0,0) \ 34 dist (sn, 1) (sn, 2) kf= 10, ref = 10 \ 35 angl (sn, 1) (sn, 2) (sn, 3) kf=5, ref=180 \ 36 dihe (sn,1)(sn 2)(sn,3)(sn 4),barr=10 ref=90 \ 37 posi bound group { (sn1, 1) to (sn1, 3) }, kf=10, low = (1,2, 3 4) \ 38 dist bound (sn1, 1, cb) (sn1, 2, cb) kf=5, hi=10 \ 39 angle bound group { (sn, 1) (sn, 3) } (sn, 5), (sn, 6), kf = 3,low=90 \ 40 dihe bound (sn, 1) (sn,2) (sn 3),(sn ,4) gap=5, low=5, hi = 10, delta= 2 \ 41 posi pmf (sn, 1, ca) kf=10, low=(1,2,3), high = ( 4 5 6) \ 42 dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10 low = 3 hi=2 \ 43 angle pmf (sn 1 ca) (sn 2 ca) group {(sn 3 ca) (sn 4 ca)} kf=1 low=90 hi=180 \ 44 dihe pmf (sn 1) (sn 2) (sn,3,ca) (sn,4,ca) barr= 5, low = 45 hi=135 \ 47 dist pmf group { (insulin, 10) to (insulin, 15) } \ 48 group { (insulin, 30) to (insulin, 35) } kf=20, low=20, hi=10 \ 61 dist (insulin, 10, ca) (insulin, 20, cb) kf = 10 ref=3; \ 64 angle (insulin,10) (insulin,20) (insulin,30) kf=10 ref=3; \ 65 dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10 low = 3 hi=2 \ 112 accumtime = 100. fs \ 119 pInput =
new istrstream(AStr);
120 CFE.SetConfig(pInput);
121 CFE.user_initialize();
125 for (
int i=0; i<SomeNum; i++) {
126 CFE.user_calculate();