提交: 52c3e5baa76f663e917feb81ead3e9553052bb35 - MolDS (git)

Commit MetaInfo

• 修訂: 52c3e5baa76f663e917feb81ead3e9553052bb35 (tree)
• 時間: 2011-01-04 19:58:17
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

add: Theory-NONE is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@27 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/Enums.h
• modified: src/base/InputParser.h
• modified: src/input.in

差異

--- a/src/base/Enums.h
+++ b/src/base/Enums.h
@@ -11,6 +11,7 @@ RENUMSTR_BEGIN( TheoryType, TheoryTypeStr )
    RENUMSTR( CNDO2,  "CNDO/2" )
    RENUMSTR( INDO,   "INDO" )
    RENUMSTR( ZINDOS, "ZINDO/S" )
+   RENUMSTR( NONE, "NONE" )
    RENUMSTR( TheoryType_end,  "TheoryType_end" )
 RENUMSTR_END()
 

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -46,6 +46,7 @@ private:
    string stringTheoryCNDO2;
    string stringTheoryINDO;
    string stringTheoryZINDOS;
+   string stringTheoryNONE;
    string stringScf;
    string stringScfEnd;
    string stringScfMaxIter;
@@ -91,6 +92,7 @@ InputParser::InputParser(){
    this->stringTheoryCNDO2 = "cndo/2";
    this->stringTheoryINDO = "indo";
    this->stringTheoryZINDOS = "zindo/s";
+   this->stringTheoryNONE = "none";
 }
 
 InputParser::~InputParser(){
@@ -221,6 +223,11 @@ void InputParser::Parse(Molecule* molecule){
             else if(inputTerms[j].compare(this->stringTheoryZINDOS) == 0){
                Parameters::GetInstance()->SetCurrentTheory(ZINDOS);
             }
+
+            // NONE 
+            else if(inputTerms[j].compare(this->stringTheoryNONE) == 0){
+               Parameters::GetInstance()->SetCurrentTheory(NONE);
+            }
             j++;
          }
          i = j;

--- a/src/input.in
+++ b/src/input.in
@@ -6,7 +6,8 @@ SCF_END
 THEORY
    //cndo/2
    //indo
-   zindo/s
+   //zindo/s
+   none 
 THEORY_END
 
 //metane