From 03ab66ef78d44a218d16a5187ea83b9855a8562b Mon Sep 17 00:00:00 2001
From: Aditya Wibawa Sakti <adit@Adityas-MacBook-Pro-2.local>
Date: Wed, 14 Aug 2024 19:15:26 +0900
Subject: [PATCH] update features for ORCA6

---
 bin/cmmde.py                               |   2 +-
 lib/__pycache__/cmmde_orca.cpython-310.pyc | Bin 5771 -> 5783 bytes
 lib/cmmde_orca.py                          |   3 ++-
 3 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/bin/cmmde.py b/bin/cmmde.py
index 919ec87..6a901a7 100755
--- a/bin/cmmde.py
+++ b/bin/cmmde.py
@@ -120,7 +120,7 @@ parser.add_argument('-draco_c','--draco_charges',type=str,default='eeq',help='Pi
 # Input for the solvator module in Orca6
 parser.add_argument('-solvator','--solvator',type=bool,default=False, help='Apakah ingin menggunakan pelarut explisit? Default: False.')
 parser.add_argument('-nsolv','--nsolv',type=int,default=5, help='Jumlah pelarut yang digunakan dalam model pelarut eksplisit. Default: 5.')
-parser.add_argument('-solventfile','--solventfile',type=str,help='File pelarut yang digunakan jika digunakan pelarut yang tidak ada dalam model ALPB.')
+parser.add_argument('-solventfile','--solventfile',type=str,default='none',help='File pelarut yang digunakan jika digunakan pelarut yang tidak ada dalam model ALPB.')
 parser.add_argument('-solvprint','--solvprint',type=str,default='NORMAL',help='Seberapa detail output perhitungan solvator. Default: NORMAL, pilihan: LOW, HIGH.')
 parser.add_argument('-randomsolv','--randomsolv',type=str, default='True', help='Apakah pelarut diletakkan secara sangat acak? Default: False.')
 parser.add_argument('-fixsolute','--fixsolute',type=str, default='True',help='Apakah posisi terlarut tidak berubah selama proses solvasi. Default: True.')
diff --git a/lib/__pycache__/cmmde_orca.cpython-310.pyc b/lib/__pycache__/cmmde_orca.cpython-310.pyc
index f7ab85fc719f4e517daf6c2a03778fc2fa6273ce..03e279a2e5cf02e64981213d7cdf85880cf87adb 100644
GIT binary patch
delta 202
zcmeCyovzE9&&$ij00h&T_oUsL$m_|-voYL`i7|HbG^UwMj5jA6uxfGDsH8||Gf!YD
z>YE(JS}J?0Ml(e`n`r`5F^DAzVijF3VM>W#z)+(#S%6cFD<z?Zp^RYybCJ<x9=46#
zHYwU*K1)&Y<P&VMj3txR*mW7ZCx-yZMU$J@?HLbkKE$rc$QVBP4Tm&i>SPX1XU6)?
rKAh9J84D&q5qZkUHTi^Sh3IpJdKM|BYg`jSG()4%GY~yFRLl$j5biwe

delta 194
zcmbQP+pWu+&&$ij00dt3d(t*c<n?4^+8A!f#2B%88q-WB#w(KzShXgnu$GD*t<g*o
z&t{syR19KCf>=f8Cck4<XVjf6#<r2$JVm>Pp^RYyOHtnBOKh=>`I8OUbs5_x#{tQ?
zlY7|h8TW2J!>-9F8&txS(zbx1#&02GO+boyFB2m}jem-CHZxFb!ek*%XU3|{VVu*s
l8S^H;6L~uMs%W|B3x;|YNv3ODlRz{>qtJ5@JvmX#3;<<(JDmUk

diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py
index 1fadf53..98c76f1 100644
--- a/lib/cmmde_orca.py
+++ b/lib/cmmde_orca.py
@@ -130,7 +130,8 @@ end
             print('%SOLVATOR',file=f)
             print('  NSOLV {}'.format(nsolv),file=f)
             print('  CLUSTERMODE STOCHASTIC',file=f)
-            print("""  SOLVENTFILE "{}" """.format(solventfile),file=f)
+            if solventfile != 'none':
+                print("""  SOLVENTFILE "{}" """.format(solventfile),file=f)
             print('  PRINTLEVEL {}'.format(solvprint),file=f)
             print('  RANDOMSOLV {}'.format(randomsolv),file=f)
             print('  FIXSOLUTE {}'.format(fixsolute),file=f)