tinker9/tinker9_8h_source.html

#pragma once

#include "tool/macro.h"

#include <string>


#define TINKER9_VERSION_MAJOR 1

#define TINKER9_VERSION_MINOR 4

#define TINKER9_VERSION_PATCH 0


// clang-format off

#ifdef TINKER9_GIT_SHORT_HASH

   #define TINKER9_PROMO1__ "\n" " Commit:       " TINKER_STR(TINKER9_GIT_SHORT_HASH)

#else

   #define TINKER9_PROMO1__ ""

#endif

#ifdef TINKER9_GIT_DATE

   #define TINKER9_PROMO2__ "\n" " Commit Date:  " TINKER9_GIT_DATE

#else

   #define TINKER9_PROMO2__ "\n" " No GIT History"

#endif

#define TINKER9_PROMO3__ " Compiled at:  " __TIME__ "  " __DATE__

#define TINKER9_PROMO_STRING                                                          \

                                                                                 "\n" \

"     ######################################################################    ""\n" \

"   ##########################################################################  ""\n" \

"  ###                                                                      ### ""\n" \

" ###            Tinker9  --  Software Tools for Molecular Design            ###""\n" \

" ##                                                                          ##""\n" \

" ##                       Version 1.4.0  February 2023                       ##""\n" \

" ##                                                                          ##""\n" \

" ##                 Copyright (c)  Zhi Wang & the Ponder Lab                 ##""\n" \

" ###                           All Rights Reserved                          ###""\n" \

"  ###                                                                      ### ""\n" \

"   ##########################################################################  ""\n" \

"     ######################################################################    ""\n" \

                                                                                 "\n" \

TINKER9_PROMO3__                                                                      \

TINKER9_PROMO2__                                                                      \

TINKER9_PROMO1__                                                                 "\n"

// clang-format on


namespace tinker {

void xAnalyze(int, char**);

void xBar(int, char**);

void xDynamic(int, char**);

void xHelp(int, char**);

void xInfo(int, char**);

void xMinimize(int, char**);

void xTestgrad(int, char**);


void promo();

void initial();

void mechanic2();

void initialize();

void finish();

}

tinker::xHelp
void xHelp(int, char **)
Entry point of the help program.

tinker::xBar
void xBar(int, char **)
Entry point of the bar program.

tinker::initialize
void initialize()
Sets up host and device environment.

tinker::xAnalyze
void xAnalyze(int, char **)
Entry point of the analyze program.

tinker::xDynamic
void xDynamic(int, char **)
Entry point of the dynamic program.

tinker::xInfo
void xInfo(int, char **)
Entry point of the info program.

tinker::mechanic2
void mechanic2()
Sets up extra parameters and options in addition to the Fortran mechanic subroutine.

tinker::finish
void finish()
Cleans up host and device environment.

tinker::promo
void promo()
Writes a banner message.

tinker::xTestgrad
void xTestgrad(int, char **)
Entry point of the testgrad program.

tinker::initial
void initial()

tinker::xMinimize
void xMinimize(int, char **)
Entry point of the minimize program.

tinker
Definition: testrt.h:9