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FreeEnergyMain.C
Go to the documentation of this file.
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// written by David Hurwitz, March to May 1998.
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#include <string.h>
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#include <iostream.h>
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#ifndef WIN32
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#include <strstream.h>
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#else
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#include <strstrea.h>
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#endif
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#include "
FreeEnergyEnums.h
"
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#include "
FreeEnergyAssert.h
"
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#include "
FreeEnergyGroup.h
"
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#include "
Vector.h
"
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#include "
FreeEnergyVector.h
"
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#include "
FreeEnergyRestrain.h
"
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#include "
FreeEnergyRMgr.h
"
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#include "
FreeEnergyLambda.h
"
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#include "
FreeEnergyLambdMgr.h
"
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#include "
GlobalMasterFreeEnergy.h
"
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void
main
() {
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GlobalMasterFreeEnergy
CFE;
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char
AStr[] =
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"urestraint { \
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posi (sn, 1) kf=20 ref=(, 0,0,0) \
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dist (sn, 1) (sn, 2) kf= 10, ref = 10 \
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angl (sn, 1) (sn, 2) (sn, 3) kf=5, ref=180 \
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dihe (sn,1)(sn 2)(sn,3)(sn 4),barr=10 ref=90 \
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posi bound group { (sn1, 1) to (sn1, 3) }, kf=10, low = (1,2, 3 4) \
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dist bound (sn1, 1, cb) (sn1, 2, cb) kf=5, hi=10 \
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angle bound group { (sn, 1) (sn, 3) } (sn, 5), (sn, 6), kf = 3,low=90 \
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dihe bound (sn, 1) (sn,2) (sn 3),(sn ,4) gap=5, low=5, hi = 10, delta= 2 \
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posi pmf (sn, 1, ca) kf=10, low=(1,2,3), high = ( 4 5 6) \
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dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10 low = 3 hi=2 \
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angle pmf (sn 1 ca) (sn 2 ca) group {(sn 3 ca) (sn 4 ca)} kf=1 low=90 hi=180 \
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dihe pmf (sn 1) (sn 2) (sn,3,ca) (sn,4,ca) barr= 5, low = 45 hi=135 \
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} \
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urestraint { \
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dist pmf group { (insulin, 10) to (insulin, 15) } \
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group { (insulin, 30) to (insulin, 35) } kf=20, low=20, hi=10 \
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} \
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pmf { \
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task = grow, \
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time = 30 fs \
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print = 8.fs\
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} \
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mcti { \
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task = up, \
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time = 30fs \
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print = 4fs \
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} \
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urestraint { \
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dist (insulin, 10, ca) (insulin, 20, cb) kf = 10 ref=3; \
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} \
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urestraint { \
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angle (insulin,10) (insulin,20) (insulin,30) kf=10 ref=3; \
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dist pmf (sn, 1, ca) (sn, 2, ca) kf = 10 low = 3 hi=2 \
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} \
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pmf { \
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task = down \
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} \
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pmf { \
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task = fade \
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} \
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mcti{\
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task=stepup; \
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equiltime=12 fs \
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accumtime = 12fs \
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numsteps \
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3 \
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} \
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pmf { \
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task = stop \
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time = 200 fs \
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print = 25 fs \
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} \
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pmf { \
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task = nogrow \
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time = 205 fs \
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print = 27 fs \
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} \
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pmf { \
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task = stop \
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lambda = 0.88 \
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} \
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pmf { \
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task = nogrow \
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lambda = 0.55 \
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} \
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pmf { \
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task = nogrow \
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lambdat=.44 \
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} \
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pmf { \
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task = stop \
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lambda=.33 \
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} \
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pmf { \
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task = up \
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time = 3ps \
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lambda = 1.0 \
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lambdat = 0.5 \
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print = 40.fs \
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accumtime = 100. fs \
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equiltime = 4 \
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} \
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"
;
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// put everything into the istrstream
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istrstream* pInput;
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pInput =
new
istrstream(AStr);
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CFE.SetConfig(pInput);
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CFE.user_initialize();
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// this is what's executed every time-step
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int
SomeNum = 10000;
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for
(
int
i=0; i<SomeNum; i++) {
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CFE.user_calculate();
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}
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}
FreeEnergyLambdMgr.h
FreeEnergyVector.h
FreeEnergyGroup.h
FreeEnergyAssert.h
FreeEnergyLambda.h
FreeEnergyRestrain.h
GlobalMasterFreeEnergy.h
Vector.h
FreeEnergyEnums.h
GlobalMasterFreeEnergy
Definition:
GlobalMasterFreeEnergy.h:17
main
int main(int argc, char *argv[])
Definition:
diffbinpdb.c:15
FreeEnergyRMgr.h
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