From f85d9b3f9a9ad9ec56864bfd6dcff1458fa27d47 Mon Sep 17 00:00:00 2001 From: Ty Balduf <35307473+TyBalduf@users.noreply.github.com> Date: Mon, 27 Jan 2025 10:45:17 -0500 Subject: [PATCH] Add solvent aliases Add more aliases for available solvents and ensure a consistent name is used internally for a given solvent. Signed-off-by: Ty Balduf --- src/solv/model.f90 | 26 ++++++++++++++++++++++++++ 1 file changed, 26 insertions(+) diff --git a/src/solv/model.f90 b/src/solv/model.f90 index 51708c4b4..d4d1fe232 100644 --- a/src/solv/model.f90 +++ b/src/solv/model.f90 @@ -223,6 +223,32 @@ subroutine normalizeSolventName(solvent, input) solvent = lowercase(input) + !> Pick a consistent name to use for the solvents internally + select case(solvent) + case('acetonitrile','methylcyanide') + solvent='acetonitrile' + case('methylenechloride', 'dichloromethane', 'dcm', 'ch2cl2') + solvent='ch2cl2' + case('chloroform','chcl3','trichloromethane','tcm') + solvent='chcl3' + case('carbondisulfide','cs2') + solvent='cs2' + case('diethylether','ether') + solvent='ether' + case('dimethylformamide','dmf') + solvent='dmf' + case('dimethylsulfoxide','dmso') + solvent='dmso' + case('furane','furan') + solvent='furane' + case('nhexan','n-hexan','nhexane','n-hexane','hexane') + solvent='hexane' + case('tetrahydrofuran','thf') + solvent='thf' + case('h2o','water') + solvent='water' + end select + end subroutine normalizeSolventName