?? simanneal.h
字號:
#ifndef SIMANNEAL#define SIMANNEAL#include "constants.h"#include "print_2x.h"#include "timesys.h"#include "getInitialState.h"#include "mkNewState.h"#include "stateLibrary.h"#include "output_state.h"#include "trilinterp.h"#include "eintcal.h"#include "writePDBQ.h"void simanneal( int *P_nconf, int Nnb, float WallEnergy, char atomstuff[MAX_ATOMS][MAX_CHARS], float charge[MAX_ATOMS], Boole B_calcIntElec, float q1q2[MAX_NONBONDS], float crd[MAX_ATOMS][SPACE], float crdpdb[MAX_ATOMS][SPACE], char dpfFN[MAX_CHARS], float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS], float econf[MAX_RUNS], Boole B_either, float elec[MAX_ATOMS], float emap[MAX_ATOMS], float xhi, float yhi, float zhi, int icyclemax, float inv_spacing, int irunmax, Clock jobStart, float xlo, float ylo, float zlo, float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS], int naccmax, int natom, int nonbondlist[MAX_NONBONDS][2], int nrejmax, int ntor1, int ntor, int outlev, State sInit, /* float qtn0[QUAT], float tor0[MAX_TORS], */ State sHist[MAX_RUNS], /* float qtnHist[MAX_RUNS][QUAT], float torHist[MAX_RUNS][MAX_TORS], */ float qtwFac, Boole B_qtwReduc, float qtwStep0, Boole B_selectmin, char smFileName[MAX_CHARS], float sml_center[SPACE], float RT0, Boole B_RTChange, float RTFac, struct tms tms_jobStart, int tlist[MAX_TORS][MAX_ATOMS], float torFac, Boole B_torReduc, float torStep0, char trjFileName[MAX_CHARS], int trj_cyc_max, int trj_cyc_min, int trj_freq, float trnFac, Boole B_trnReduc, float trnStep0, int type[MAX_ATOMS], float vt[MAX_TORS][SPACE], Boole B_write_trj, Boole B_constrain, int atomC1, int atomC2, float sqlower, float squpper, Boole B_linear_schedule, float RTreduc, /*float maxrad,*/ Boole B_watch, char FN_watch[MAX_CHARS], Boole B_isGaussTorCon, unsigned short US_torProfile[MAX_TORS][NTORDIVS], Boole B_isTorConstrained[MAX_TORS], Boole B_ShowTorE, unsigned short US_TorE[MAX_TORS], float F_TorConRange[MAX_TORS][MAX_TOR_CON][2], int N_con[MAX_TORS], Boole B_RandomTran0, Boole B_RandomQuat0, Boole B_RandomDihe0, float e0max, float torsFreeEnergy, int MaxRetries);#endif
?? 快捷鍵說明
復制代碼
Ctrl + C
搜索代碼
Ctrl + F
全屏模式
F11
切換主題
Ctrl + Shift + D
顯示快捷鍵
?
增大字號
Ctrl + =
減小字號
Ctrl + -