| /*************************************************************************/ |
| /* */ |
| /* Copyright (c) 1994 Stanford University */ |
| /* */ |
| /* All rights reserved. */ |
| /* */ |
| /* Permission is given to use, copy, and modify this software for any */ |
| /* non-commercial purpose as long as this copyright notice is not */ |
| /* removed. All other uses, including redistribution in whole or in */ |
| /* part, are forbidden without prior written permission. */ |
| /* */ |
| /* This software is provided with absolutely no warranty and no */ |
| /* support. */ |
| /* */ |
| /*************************************************************************/ |
| |
| /* This file contains the declaration of the GlobalMemory |
| structure and the maximum number of molecules allowed |
| by the program. */ |
| |
| struct GlobalMemory { |
| LOCKDEC(IOLock) |
| LOCKDEC(IndexLock) |
| LOCKDEC(IntrafVirLock) |
| LOCKDEC(InterfVirLock) |
| LOCKDEC(KinetiSumLock) |
| LOCKDEC(PotengSumLock) |
| BARDEC(start) |
| BARDEC(InterfBar) |
| BARDEC(PotengBar) |
| long Index; |
| double VIR; |
| double SUM[3]; |
| double POTA, POTR, POTRF; |
| unsigned long computestart,computeend; |
| unsigned long trackstart, trackend, tracktime; |
| unsigned long intrastart, intraend, intratime; |
| unsigned long interstart, interend, intertime; |
| }; |
| |
| extern struct GlobalMemory *gl; |
| |
| /* bndry.C */ |
| void BNDRY(long ProcID); |
| |
| /* cnstnt.C */ |
| void CNSTNT(long N, double *C); |
| |
| /* cshift.C */ |
| void CSHIFT(double *XA, double *XB, double XMA, double XMB, double *XL, double BOXH, double BOXL); |
| |
| /* initia.C */ |
| void INITIA(void); |
| double xrand(double xl, double xh); |
| |
| /* interf.C */ |
| void INTERF(long DEST, double *VIR, long ProcID); |
| void UPDATE_FORCES(struct link *link_ptr, long DEST, double *XL, double *YL, double *ZL, double *FF); |
| |
| /* intraf.C */ |
| void INTRAF(double *VIR, long ProcID); |
| |
| /* kineti.C */ |
| void KINETI(double *SUM, double HMAS, double OMAS, long ProcID); |
| |
| /* mdmain.C */ |
| double MDMAIN(long NSTEP, long NPRINT, long NSAVE, long NORD1, long ProcID); |
| |
| /* poteng.C */ |
| void POTENG(double *POTA, double *POTR, double *PTRF, long ProcID); |
| |
| /* predcor.C */ |
| void PREDIC(double *C, long NOR1, long ProcID); |
| void CORREC(double *PCC, long NOR1, long ProcID); |
| |
| /* syscons.C */ |
| void SYSCNS(void); |
| |
| /* water.C */ |
| void WorkStart(void); |
