Commit 4434a469 authored by Berk Onat's avatar Berk Onat

Added AKMA units to SmartParserDictionary

parent 418eed43
......@@ -45,7 +45,7 @@ def get_unitDict(keyname):
"bar" : "1.0e-1",
"angstrom" : "1.0e-10",
"kcal" : "4184.096739614824",
"mol" : "0.602213737699784e24",
"mol" : "0.602213737699784e24",
"atmosphere" : "1.01325e5",
"electron" : "1.602176565e-19",
"atomicmassunit" : "1.66054e-27",
......@@ -53,6 +53,7 @@ def get_unitDict(keyname):
"bohr" : "5.29177249e-11",
"hartree" : "4.35974e-18",
"pascal" : "1.0",
"akmatime" : "0.048888e-12",
},
"amber" : {
"time" : "pico*second",
......@@ -87,6 +88,17 @@ def get_unitDict(keyname):
"force" : "kilo*joule/(mol*angstrom)",
"velocity" : "angstrom/(pico*second)",
},
#AKMA units: http://www.esi.umontreal.ca/accelrys/life/insight2000.1/charmm_principles/Ch01_intro.FM5.html
"akma" : {
"time" : "0.048888e-12*second",
"outputtime" : "pico*second",
"length" : "angstrom",
"energy" : "kcal/mol",
"charge" : "electron",
"mass" : "1.661e-27*kilo-gram",
"force" : "kcal/(mol*angstrom)",
"velocity" : "angstrom/akmatime",
},
}
if keyname:
resDict = unitDict[keyname]
......
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